Molecular Computing Research Topics Ideas [MS PhD]

By: Prof. Fazal Rehman Shamil

List of Research Topics and Ideas of Molecular Computing for MS and Ph.D. Thesis.

  1. The art of molecular computing: Whence and whither
  2. The prospects of quantum computing in computational molecular biology
  3. Prospects of Quantum Computing for Molecular Sciences
  4. Quantum solver of contracted eigenvalue equations for scalable molecular simulations on quantum computing devices
  5. New parallel computing algorithm of molecular dynamics for extremely huge scale biological systems
  6. Programming Molecular Circuitry and Intracellular Computing with Framework Nucleic Acids
  7. Computing the Mostar index in networks with applications to molecular graphs
  8. Engineering DNA Switches for DNA Computing Applications
  9. Protein Structured Reservoir computing for Spike-based Pattern Recognition
  10. Open-Architecture Program of Fragment Molecular Orbital Method for Massive Parallel Computing (OpenFMO) with GPU Acceleration
  11. DNA Computing: Origination, Motivation, and Goals–Illustrated Introduction
  12. DNA Computing and Circuits
  13. DNA Computing: Versatile Logic Circuits and Innovative Bio-applications
  14. Nanopore Decoding for DNA Computing
  15. Nucleic Acid-Based Computing in Living Cells Using Strand Displacement Processes
  16. DNA computing storage implementation
  17. Interfacing Enzyme-Based and DNA-Based Computing Systems: From Simple Boolean Logic to Sophisticated Reversible Logic Systems
  18. The Magnetic Bead Computing Model of the 0-1 Integer Programming Problem Based on DNA Cycle Hybridization
  19. Computing Wall Thickness and Young’s Modulus of Carbon Nanotubes with Atomistic Molecular Dynamics Simulations
  20. Multivariate Optical Computing and Next-generation Spectrometer
  21. Computing Analysis of Zagreb Indices for Generalized Sum Graphs under Strong Product
  22. GPU-accelerated molecular dynamics: State-of-art software performance and porting from Nvidia CUDA to AMD HIP
  23. MEGA11: Molecular Evolutionary Genetics Analysis version 11
  24. Evaluation of CO2 Absorption by Amino Acid Salt Aqueous Solution Using Hybrid Soft Computing Methods
  25. A Web-Based Tool for Simulating Molecular Dynamics in Cloud Environments
  26. Molecular trees with extremal values of Sombor indices
  27. Toward crowdsourced drug discovery: start-up of the volunteer computing project SiDock@ home
  28. Computing Grain Boundary Diagrams: From Thermodynamic to Mechanical Properties
  29. Quantum computing
  30. Implementation of biomolecular logic gate using DNA and electrically doped GaAs nano-pore: a first principle paradigm
  31. 86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy
  32. A Review on Soft Computing Techniques in Nanomagnetism and Its Impact on Biomedical Applications
  33. Computing Charging and Polarization Energies of Small Organic Molecules Embedded into Amorphous Materials with Quantum Accuracy
  34. Programming Spatiotemporal Patterns with DNA-Based Circuits
  35. Computation with cells enhanced by costs
  36. Different molecular enumeration influences in deep learning: an example using aqueous solubility
  37. Data Hiding Using Deoxyribonucleic Acid (DNA) Computing With Morse Code Cryptosystem
  38. Large-Scale Scientific Computing in the Fight Against COVID-19
  39. In Silico Comparison of SP-A and ACE2 Binding to the SARS-CoV-2 Spike Protein Using Quantum Computing
  40. PCR and Bio-signature for data confidentiality and integrity in mobile cloud computing
  41. Mental-Computing Based Investigation of Kinetic and Mechanisms of Homogeneous Gas-Phase Oxidation of Methane by Hydrogen Peroxide
  42. Nontraditional Luminescent and Quenching Materials for Nucleic Acid-Based Molecular Photonic Logic
  43. DNA polymerase/NEase-assisted signal amplification coupled with silver nanoclusters for simultaneous detection of multiple microRNAs and molecular logic …
  44. Distributed Quantum Computing and Network Control for Accelerated VQE
  45. Interaction analyses of SARS-CoV-2 spike protein based on fragment molecular orbital calculations
  46. High-Performance Computing Meeting challenges with new computational capabilities
  48. Efficient electronic passivation scheme for computing low-symmetry compound semiconductor surfaces in density-functional theory slab calculations
  49. Strand Displacement in DNA-Based Nanodevices and Logic
  50. Cross-scale analysis of nickel Superalloy fatigue using Markov state model-molecular dynamics method
  51. International Journal of Mathematical Sciences and Computing (IJMSC)
  52. Simple Reservoir Computing Capitalizing on the Nonlinear Response of Materials: Theory and Physical Implementations
  53. Building Plant 3D Genome Computing Resources
  54. Exploring direct simulation Monte-Carlo techniques for science applications: faculty poster
  55. DNA Computing: Methodologies and Challenges
  56. An Anti-Collusion Information Sharing Scheme Provides Secure Scheme for Data Privacy in Cloud Computing
  57. Deoxyribonucleic Acid (DNA) Computing using Two-by-Six Complementary and Color Code Cipher
  58. Information Embedding Using DNA Sequences for Covert Communication
  59. Low-Cost Computing of the Thermophysical Properties of Organic–Inorganic Halide Perovskites by Density Functional Theory Combined with the Three-Dimensional …
  60. Computing Potential of the Mean Force Profiles for Ion Permeation Through Channelrhodopsin Chimera, C1C2
  61. An In Vivo Proposal of Cell Computing Inspired by Membrane Computing
  62. Interfacial molecular layering enhances specific heat of nanofluids: evidence from molecular dynamics
  63. A new 3D finite element-based approach for computing cell surface tractions assuming nonlinear conditions
  64. SARS-CoV2 Protein-Ligand Simulation Dataset: Layer 3 (Raw Temperature Replica Exchange Molecular Dynamics Trajectories)
  65. Quantum Computing at the Intersection of Engineering, Technology, Science, and Societal Need: Design of NGSS-aligned Quantum Drug Discovery Lessons …
  66. Computing Without Computing: DNA Version
  67. Neuro-Computing Networks for Entropy Generation under the Influence of MHD and Thermal Radiation
  68. Screening of Prospective Plant Compounds as H1R and CL1R Inhibitors and Its Antiallergic Efficacy through Molecular Docking Approach
  69. Molecular recognition of SARS-CoV-2 spike glycoprotein: Quantum chemical hot spot and epitope analyses
  70. Telemedicine: An application of cloud computing
  71. Fluorescent Signal Design in DNA Logic Circuits
  72. Improving THz Coverage for 6G URLLC Services via Exploiting Mobile Computing
  73. Deploying Mass Spectrometric Data Analysis in the Amazon AWS Cloud Computing Environment.
  74. The Historiography of Molecular Biology
  75. On Knowledge Discovery and Representations of Molecular Structures Using Topological Indices
  76. Data Integration Using Advances in Machine Learning in Drug Discovery and Molecular Biology
  77. Martini 3: a general purpose force field for coarse-grained molecular dynamics
  78. Next-generation trapped-ion quantum computing system
  79. Quantum Computing Looking Forward [Highlights]
  80. Molecular prevalence, characterization and associated risk factors of Anaplasma spp. and Theileria spp. in small ruminants in Northern Pakistan
  81. Computing the Local Ion Concentration Variations for Electric-Double-Layer-Modulation Microscopy
  82. Group Molecular Orbital Method and Python-Based Programming Approach
  83. Continuous Variable Quantum Computing with Trapped Ions
  85. High-performance computing platforms: current status and development trends
  86. Quantum circuits with many photons on a programmable nanophotonic chip
  87. Genome-wide SNP analysis of Siamese cobra (Naja kaouthia) reveals the molecular basis of transitions between Z and W sex chromosomes and supports …
  88. Scientific parallel computing
  89. Construction algorithms at molecular graphs and their application
  90. Graph networks for molecular design
  91. Determining Surface Topography of a Dressed Grinding Wheel Using Bio-Inspired DNA-Based Computing
  92. A novel approach towards molecular memory device in gate tunable structure of MoS 2-graphene
  93. Weighted Wiener Indices of Molecular Graphs with Application to Alkenes and Alkadienes
  94. VASPKIT: a user-friendly interface facilitating high-throughput computing and analysis using VASP code
  95. The Historiography of Molecular Evolution
  96. Quantum Computing Model
  98. Trematode diversity reflecting the community structure of Danish freshwater systems: molecular clues
  99. Temperature Dependent Thermal and Elastic Properties of High Entropy (Ti0. 2Zr0. 2Hf0. 2Nb0. 2Ta0. 2) B2: Molecular Dynamics Simulation by Deep Learning …
  100. Designing nanotechnology QCA–multiplexer using majority function-based NAND for quantum computing
  101. Gutzwiller hybrid quantum-classical computing approach for correlated materials
  102. Interaction between piperine and genes associated with sciatica and its mechanism based on molecular docking technology and network pharmacology
  103. On the Role of Quantum Computing in Science and Cybersecurity
  104. Enhanced binding of the N501Y-mutated SARS-CoV-2 spike protein to the human ACE2 receptor: insights from molecular dynamics simulations
  105. Computing Specification-Compliant Reachable Sets for Motion Planning of Automated Vehicles
  106. The Role of Ubiquitous Computing in the Transformation of the Healthcare System
  107. Computational design of small molecular modulators of protein–protein interactions with a novel thermodynamic cycle: Allosteric inhibitors of HIV-1 integrase
  108. Molecular phylogeny and morphological diversity of the Niviventer fulvescens species complex with emphasis on species from China
  109. Binary logic operations with artificial molecular machines
  110. SARS-CoV-2 simulations go exascale to capture spike opening and reveal cryptic pockets across the proteome
  111. ICTV Virus Taxonomy Profile: Pospiviroidae
  112. A DNA Based Computational Algorithm for Timetable Problem
  113. Logical sensing with fluorescent molecular logic gates based on photoinduced electron transfer
  114. Computing Exact Values for Gutman Indices of Sum Graphs under Cartesian Product
  115. Identification of 3-chymotrypsin like protease (3CLPro) inhibitors as potential anti-SARS-CoV-2 agents
  116. Quantum computing opportunities in renewable energy
  117. Realising and compressing quantum circuits with quantum reservoir computing
  118. Tequila: A platform for rapid development of quantum algorithms
  119. Polarizability: a promising descriptor to study chemical–biological interactions
  120. Novel structural hybrids of quinoline and thiazole moieties: Synthesis and evaluation of antibacterial and antifungal activities with molecular modeling studies
  121. Efficient quantum measurement of Pauli operators in the presence of finite sampling error
  122. A New Function Mapping Approach in Defective Nanocrossbar Array Using Unique Number Sequence
  123. Bringing genomics research to the cloud: a qualitative case study of genomics cloud computing adoption
  124. Molecular characterization of Oxyspirura mansoni and Philophthalmus gralli collected from the eyes of domestic chickens in Bangladesh
  125. Ab Initio Formation Energy Calculations for Defect Complexes in Diamond, ZnSe and CdS for Room-Temperature Quantum Computing
  126. Atomistic Dynamics of Alternating Access Mechanism of an ABC Transporter
  127. Stimuli-Responsive Memristive Materials for Artificial Synapses and Neuromorphic Computing
  128. Scientific Computing in the Cavendish Laboratory and the pioneering women Computors
  129. Optimization of WAG in real geological field using rigorous soft computing techniques and nature-inspired algorithms
  130. Gator: A Python-driven program for spectroscopy simulations using correlated wave functions
  131. … in the structural understanding of amyloidogenicity and mutation-led conformational dynamics of amyloid beta (Aß) through molecular dynamics simulations and …
  132. eDNAFlow, an automated, reproducible and scalable workflow for analysis of environmental DNA sequences exploiting Nextflow and Singularity
  133. Molecular Epidemiology of Enterovirus in Children with Central Nervous System Infections
  134. First identification and molecular subtyping of Blastocystis sp. in zoo animals in southwestern China
  135. Optimize Cryptography Algorithm for Efficient Data Security on Cloud Computing
  136. ExoMol line lists–XLI. High-temperature molecular line lists for the alkali metal hydroxides KOH and NaOH
  137. Sleep deprivation impairs molecular clearance from the human brain
  138. Reducing qubit requirements while maintaining numerical precision for the variational quantum eigensolver: A basis-set-free approach
  139. A novel cryptosystem based on DNA cryptography and randomly generated Mealy machine
  140. Synthesis, antiproliferative activity, and molecular docking of some N-heterocycles bearing a pyrazole scaffold against liver and breast tumors
  141. Molecular Dynamics Simulations of His6-FLAG-hIFN? Fusion Glycoproteins
  142. Revisiting activity of some nocodazole analogues as a potential anticancer drugs using molecular docking and DFT calculations
  143. Engineering advanced logic and distributed computing in human CAR immune cells
  144. Video transaction algorithm considering FISCO alliance chain and improved trusted computing
  145. Scaling optical computing in synthetic frequency dimension using integrated cavity acousto-optics
  146. Orientational decoherence within molecules and emergence of the molecular shape
  147. Molecular cloning and characterization of HSP60 gene in domestic pigeons (Columba livia) and differential expression patterns under temperature stress
  148. Biological Regulatory Network (BRN) Analysis and Molecular Docking Simulations to Probe the Modulation of IP3R Mediated Ca2+ Signaling in Cancer
  149. Light-front field theory on current quantum computers
  150. How Does Quantum Physics and Quantum Computing Affect Us?
  151. Prediction of Process Parameters of Ultrasonically Welded PC/ABS Material Using Soft-Computing Techniques
  152. HiCOPS: High Performance Computing Framework for Tera-Scale Database Search of Mass Spectrometry based Omics Data
  153. Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein
  154. Simulation of 3D centimeter-scale continuum tumor growth at sub-millimeter resolution via distributed computing
  155. Molecular features of cancers exhibiting exceptional responses to treatment
  156. Morphogenetic systems for resource bounded computation and modeling
  157. Relevance of Near-Term Quantum Computing in the Cloud: A Humanities Perspective
  158. Combined Quantum Monte Carlo–Effective Fragment Molecular Orbital Method: Fragmentation Across Covalent Bonds
  159. Integrating state of the art compute, communication, and autotuning strategies to multiply the performance of ab initio molecular dynamics on massively parallel multi …
  160. Achieving an Order of Magnitude Speed-up in Hybrid Functional and Plane Wave based Ab Initio Molecular Dynamics: Applications to Proton Transfer Reactions in …
  161. ICT Investments on Economic Sectors With International Comparative Advantage and the Diffusion of Prosperity
  162. Flexible and transparent memristive synapse based on polyvinylpyrrolidone/N-doped carbon quantum dot nanocomposites for neuromorphic computing
  163. Novel piperazine–chalcone hybrids and related pyrazoline analogues targeting VEGFR-2 kinase; design, synthesis, molecular docking studies, and anticancer …
  164. Spatio-temporal feature learning with reservoir computing for T-cell segmentation in live-cell Ca 2 + fluorescence …
  165. First-principles path-integral based molecular dynamics simulation of hydrogen hydrate in C0 phase
  166. Accelerating AutoDock4 with GPUs and Gradient-Based Local Search
  167. Using quantum annealers to calculate ground state properties of molecules
  168. Emerging role of graphene oxide as sorbent for pesticides adsorption: Experimental observations analyzed by molecular modeling
  169. Prosumer in smart grids based on intelligent edge computing: A review on Artificial Intelligence Scheduling Techniques
  170. Inclusive learning for quantum computing: supporting the aims of quantum literacy using the puzzle game Quantum Odyssey
  171. The Brain Chart of Aging: Machine-learning analytics reveals links between brain aging, white matter disease, amyloid burden, and cognition in the iSTAGING …
  172. Computing continuum-level explosive shock and detonation response over a wide pressure range from microstructural details
  173. Molecular detection and genetic identification of Wolbachia endosymbiont in Rhipicephalus sanguineus (Acari: Ixodidae) ticks of Taiwan
  174. Adversarial reverse mapping of condensed-phase molecular structures: Chemical transferability
  175. Molecular level simulations of combustion processes using the DSMC method
  176. A molecular systematic survey of the Iranian Persian Gulf octocorals (Cnidaria: Alcyonacea)
  177. A molecular single-cell lung atlas of lethal COVID-19
  178. Potential use of molecular and structural characterization of the gut bacterial community for postmortem interval estimation in Sprague Dawley rats
  179. Molecular Simulation and Statistical Learning Methods toward Predicting Drug–Polymer Amorphous Solid Dispersion Miscibility, Stability, and Formulation Design
  180. Equivariant message passing for the prediction of tensorial properties and molecular spectra
  181. A survey on analog models of computation
  182. Molecular epidemiology and genetic diversity of norovirus infection in children with acute gastroenteritis in Bangladesh, 2014-2019
  183. A Comparative Survey of Big Data Computing and HPC: From a Parallel Programming Model to a Cluster Architecture
  184. Predicting the Permeability of Macrocycles from Conformational Sampling–Limitations of Molecular Flexibility
  185. Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite
  186. Molecular viscosity and diffusivity effects in transitional and shock-driven mixing flows
  187. Assembling fullerenes in conjugated macrocycles with molecular van der Waals heterojunction for diode rectification
  188. Computational investigations of the lithium superoxide dimer rearrangement on noisy quantum devices
  189. Aerodynamic Database Development using a Bridging Function for a Conceptual Morphable Entry System
  190. Molecular identification of tumor-derived extracellular vesicles using thermophoresis-mediated DNA computation
  191. Degree-and irregularity-based molecular descriptors for benzenoid systems
  192. Using INFERNO to Infer the Molecular Mechanisms Underlying Noncoding Genetic Associations
  193. A molecular modeling approach to identify effective antiviral phytochemicals against the main protease of SARS-CoV-2
  194. Enhancing Redundant Content Elimination Algorithm Using Processing Power of Multi-Core Architecture
  195. HT-SuMD: making molecular dynamics simulations suitable for fragment-based screening. A comparative study with NMR
  196. Hybrid electro search with genetic algorithm for task scheduling in cloud computing
  197. Recent Advances of In Silico Drug Discovery: Integrated Systems of Informatics and Simulation
  198. Multidrug Antimicrobial Resistance and Molecular Detection of mcr-1 Gene in Salmonella species Isolated from Chicken
  199. Nonequilibrium Molecular Dynamics Simulations of Coal Ash
  200. Intelligent approach based on FEM simulations and soft computing techniques for filling system design optimisation in sand casting processes
  201. A fast cycle detection method for power grids based on graph computing
  202. Hybrid analysis and modeling, eclecticism, and multifidelity computing toward digital twin revolution
  203. Mixed-valence clusters: Prospects for single-molecule magnetoelectrics
  204. Smart Sensing with Edge Computing in Precision Agriculture for Soil Assessment and Heavy Metal Monitoring: A Review
  205. The MolSSI QCArchive project: An open-source platform to compute, organize, and share quantum chemistry data
  206. Molecular Identification of Parasites Causing Cutaneous Leishmaniasis in Panama
  207. Generalized unitary coupled cluster excitations for multireference molecular states optimized by the variational quantum eigensolver
  208. Quantitative Studies of the Key Aspects in Selective Acetylene Hydrogenation on Pd (111) by Microkinetic Modeling with Coverage Effects and Molecular Dynamics
  209. Dimensions of Timescales in Neuromorphic Computing Systems
  210. Alkaloids with Anti-Onchocercal Activity from Voacanga africana Stapf (Apocynaceae): Identification and Molecular Modeling
  211. Atomistic hybrid particle-field molecular dynamics combined with slip-springs: Restoring entangled dynamics to simulations of polymer melts
  212. 2018-00761-Computational developments for integrative structural biology: small-angle scattering using polynomial expansions
  213. Determination of carbon nanotubes size-dependent parameters: Molecular dynamics simulation and nonlocal strain gradient continuum shell model
  214. The complete chloroplast genome of Cymbidium hookerianum (Orchidaceae): genome structure and basic analysis
  215. Quantum computation of dominant products in lithium–sulfur batteries
  216. Biometric-Based Seed Extraction Scheme for Multi-quadratic-Based Post-quantum Computing
  217. Detecting impersonation attacks in cloud computing environments using a centric user profiling approach
  218. Source of Indistinguishable Single Photons Based on Epitaxial InAs/GaAs Quantum Dots for Integration in Quantum Computing Schemes
  219. Graph Theoretic Algorithms Adaptable to Quantum Computing
  220. Parkinson’s Disease Prediction using Adaptive Quantum Computing
  221. Spin waves propagating through a stripe magnetic domain structure and their applications to reservoir computing
  222. A Trust-Based Approach for Volunteer-Based Distributed Computing in the Context of Biological Simulation
  223. Prediction by Soft Computing, Planning, and Strategy Building of Aquatic Catch: Chilika Lagoon, Odisha, India
  224. Serological Prevalence and Molecular Characterisation of Hepatitis E Virus in Imported Pigs in Singapore (2000-2019)
  225. PackStealLB: A scalable distributed load balancer based on work stealing and workload discretization
  226. X 0 (2900) and its heavy quark spin partners in molecular picture
  227. Underlying Mechanisms of the Electrolyte Structure and Dynamics on the Doped-Anode of Magnesium Batteries Based on the Molecular Dynamics Simulations
  228. Distributed Deep Learning Using Volunteer Computing-Like Paradigm
  229. Revisiting activity of some glucocorticoids as a potential inhibitor of SARS-CoV-2 main protease: theoretical study
  230. Cedrus Deodara Needle Oil and Bark Extract as Potential Therapeutic Candidate for Glaucoma
  231. Neuroimaging PheWAS (Phenome-Wide Association Study): A Free Cloud-Computing Platform for Big-Data, Brain-Wide Imaging Association Studies
  232. Accuracy of molecular drug susceptibility testing amongst tuberculosis patients in Karakalpakstan, Uzbekistan
  233. Quantum simulation and computing with Rydberg-interacting qubits
  234. Assessing Product Creativity in Computing Education: A Systematic Mapping Study
  235. A multiscale analysis of early flower development in Arabidopsis provides an integrated view of molecular regulation and growth control
  236. Green Computing: Analysis of Power and Energy Consumption of Personal Computers
  237. Hardware Accelerator Integration Tradeoffs for High-Performance Computing: A Case Study of GEMM Acceleration in N-Body Methods
  238. N-phenyl-6-chloro-4-hydroxy-2-quinolone-3-carboxamides: Molecular Docking, Synthesis, and Biological Investigation as Anticancer Agents
  239. Artificial intelligence accelerated by light
  240. DNA Origami Transformers
  241. Molecular Simulations suggest Vitamins, Retinoids and Steroids as Ligands of the Free Fatty Acid Pocket of the SARS-CoV-2 Spike Protein
  242. Today’s computing challenges: opportunities for computer hardware design
  243. Potential inhibitory effect of vitamins against COVID-19
  244. A neural network constitutive model for hyperelasticity based on molecular dynamics simulations
  245. Grafting of Fluorescence-Labeled ssDNA onto Inorganic Nanosheets and Detection of a Target DNA
  246. The effects of crop attributes, selection, and recombination on Canadian bread wheat molecular variation
  247. Does Richard Feynman Dream of Electric Sheep? Topics on Quantum Field Theory, Quantum Computing, and Computer Science
  248. Structure and Interactions in Perfluorooctanoate Micellar Solutions Revealed by Small-Angle Neutron Scattering and Molecular Dynamics Simulations Studies: Effect …
  249. Molecular dynamics simulation of the thermal properties of the Cu-water nanofluid on a roughed Platinum surface: Simulation of phase transition in nanofluids
  250. All-optical computing circuits half-subtractor and comparator based on soliton interactions
  251. SARS-CoV-2 Structural Analysis of Receptor Binding Domain New Variants from United Kingdom and South Africa
  252. Effect of surface coupling agents on the mechanical behaviour of polypropylene/silica composites: a molecular dynamics study
  253. Hepatic molecular signatures highlight the sexual dimorphism of nonalcoholic steatohepatitis (NASH)
  254. Recent Development of the Fragment Molecular Orbital Method in GAMESS
  255. Modelling photon statistics of cavity QED systems for integrated photonic quantum computing
  256. Models in quantum computing: a systematic review
  257. High-performance computing and its applications to atomic structure physics
  258. Molecular mechanism of inhibiting the SARS-CoV-2 cell entry facilitator TMPRSS2 with camostat and nafamostat
  259. Academic Paper Personalized Search Based on Interest Subject Tracking and Search Performance Evaluation
  260. Prediction of Drug-Disease Associations Based on Long Short-Term Memory Network and Gaussian Interaction Profile Kernel
  261. Discovery of a Bradykinin B2 Partial Agonist Profile of Raloxifene in a Drug Repurposing Campaign
  262. Valency-based topological properties of linear hexagonal chain and hammer-like benzenoid
  263. An efficient quantum algorithm for the time evolution of parameterized circuits
  264. DNA origami
  265. A Multi-Objective Workflow Allocation Strategyin IaaS Cloud Environment
  266. Complete Genome Sequence of the Plant-Growth-Promoting Bacterium Caulobacter segnis CBR1
  267. Translational computer science at the scientific computing and imaging institute
  268. Molecular Mechanism of the N501Y Mutation for Enhanced Binding between SARS-CoV-2’s Spike Protein and Human ACE2 Receptor
  269. A comparison of five SARS-CoV-2 molecular assays with clinical correlations
  270. Engineering the Quantum Scientific Computing Open User Testbed (QSCOUT): Design details and user guide
  271. A computational approach to design potential siRNA molecules as a prospective tool for silencing nucleocapsid phosphoprotein and surface glycoprotein …
  272. Multiscale simulation of molecular gas flows by the general synthetic iterative scheme
  273. Holmium (III) molecular nanomagnets for optical thermometry exploring the luminescence re-absorption effect
  274. Immature HIV-1 assembles from Gag dimers leaving partial hexamers at lattice edges as potential substrates for proteolytic maturation
  275. Conductance Length Dependence in Carbon-Conjugated Nanoscale Systems. Use of Extended Quasi-correlated Orbitals
  276. Clinicogenomic analysis of FGFR2-rearranged cholangiocarcinoma identifies correlates of response and mechanisms of resistance to pemigatinib
  277. Test of Lepton-Flavor Universality in Decays at Belle
  278. Modelling the Molecular Permeation through Mixed-Matrix Membranes Incorporating Tubular Fillers
  279. Molecular adsorption of o-ethyltoluene and phenyl propane on square-octagon phosphorene nanosheet–A first-principles calculation
  280. Effects of B2O3 on the structure and properties of blast furnace slag by molecular dynamics simulation
  281. Targeted Sequencing of Mitochondrial Genes Reveals Signatures of Molecular Adaptation in a Nearly Panmictic Small Pelagic Fish Species
  282. Unraveling the optical contrast in Sb2Te and AgInSbTe phase-change materials
  283. Morphological and genetic characterization of the first Isospora species (I. lugensae n. sp.) from a Kerguelen petrel (Lugensa brevirostris)
  284. Molecular Characterization and Expression of Four Aquaporin Genes in Impatiens walleriana During Drought Stress and Recovery
  285. JOINT for large-scale single-cell RNA-sequencing analysis via soft-clustering and parallel computing
  286. Tripodal structured blue-green emissive fluorescent sensors for highly selective bifunctional detection: Their logic gate operations and real sample applications
  287. The Ecology of High-Performance Computing
  288. Fintech Frontiers in Quantum Computing, Fractals, and Blockchain Distributed Ledger: Paradigm Shifts and Open Innovation
  289. Multicolor polymeric carbon dots: synthesis, separation and polyamide-supported molecular fluorescence
  290. A century of pollen foraging by the endangered rusty patched bumble bee (Bombus affinis): inferences from molecular sequencing of museum specimens
  291. Shear-thinning in Polymer Melts–Molecular Origins and Hybrid Multiscale Simulations
  292. Ab initio structure solution of proteins at atomic resolution using charge-flipping techniques and cloud computing
  293. Recent, small beginnings: Genetic analysis suggests Catostomus rimiculus (Klamath smallscale sucker) in the Smith River, California are introduced
  294. Internetwork connectivity of molecular networks across species of life
  295. Recognition of Bimolecular Logic Operation Pattern Based on a Solid-State Nanopore
  296. The Progress of High Performance Computing in China and the Development Trend of International High Performance Computing
  297. Evaluation of CO2-philicity and thickening capability of multichain poly(ether-carbonate) with assistance of molecular simulations
  298. Molecular encapsulation study of indole-3-methanol in cyclodextrins: Effect on antimicrobial activity and cytotoxicity
  299. Synthesis of molecular metallic barium superhydride: pseudocubic BaH 12
  300. Potential energy and atomic stability of H2O/CuO nanoparticles flow and heat transfer in non-ideal microchannel via molecular dynamic approach: the green–Kubo …
  301. Developing and Using a Data Commons for Understanding the Molecular Characteristics of Germ Cell Tumors
  302. Nanoscale chromatin imaging and analysis platform bridges 4D chromatin organization with molecular function
  303. Application of the Fragment Molecular Orbital Method to Organic Charge Transport Materials in Xerography: A Feasibility Study and a Charge Mobility Analysis
  304. Quantifying the contributions of energy storage in a thermoset shape memory polymer with high stress recovery: A molecular dynamics study
  305. Principles of low dissipation computing from a stochastic circuit model
  306. Molecular topological characterization of three classes of polycyclic aromatic hydrocarbons
  307. High throughput virtual screening of 230 billion molecular solar heat battery candidates
  308. Diarylalkanoids as Potent Tyrosinase Inhibitors from the Stems of Semecarpus caudata
  309. Mutation of framework residue H71 results in different antibody Paratope States in solution
  310. Accelerating the screening of amorphous polymer electrolytes by learning to reduce random and systematic errors in molecular dynamics simulations
  311. Significant features for steganography techniques using deoxyribonucleic acid: A review
  312. Molecular phylogeny of the phytoparasitic mite family Phytoptidae (Acariformes: Eriophyoidea) identified the female genitalic anatomy as a major macroevolutionary …
  313. Structural and molecular basis of cross-seeding barriers in amyloids
  314. COVID-19 Knowledge Graph: a computable, multi-modal, cause-and-effect knowledge model of COVID-19 pathophysiology
  315. An Unbiased Molecular Approach Using 3′-UTRs Resolves the Avian Family-Level Tree of Life
  316. The complete chloroplast genome sequence of the Sechium edule (Jacq.) Swartz. (Cucurbitaceae)
  317. Resource allocation for intelligent reflecting surface aided wireless powered mobile edge computing in OFDM systems
  318. Molecular Data Visualization on Mobile Devices: A Quick Starter’s Guide
  319. Simulating quantum materials with digital quantum computers
  320. Custom Flow in Molecular Dynamics
  321. Virus as Quasi-Living Bio-Material for Interaction Design: Practical, Ethical, and Philosophical Implications
  322. Low-cost automatic fish measuring estimation
  323. Computing interface with quasiperiodicity
  324. UV-B induced molecular mechanisms of stress physiology responses in the major Northern Chinese conifer Pinus tabuliformis Carr.
  325. Rendezvous algorithms for large-scale modeling and simulation
  326. Complete mitochondrial genome of a Korean endemic freshwater mussel Nodularia breviconcha (Bivalvia: Unionidae)
  327. Effects of pre-strain on the nanoindentation behaviors of metallic glass studied by molecular dynamics simulations
  328. Value of NMR relaxation parameters of diamagnetic molecules for quantum information processing: optimizing the coherent phase
  329. … doxorubicin encapsulation and in-situ microfluidic micellization of bio-targeted polymeric nanohybrids using dichalcogenide monolayers: A molecular in-silico study
  330. Modular gene analysis reveals distinct molecular signatures for cutaneous lupus patient subsets
  331. Thermal modulation of epicardial Ca2+ dynamics uncovers molecular mechanisms of Ca2+ alternans
  332. Voice-controlled quantum chemistry
  333. Assessment of the proposed pseudo-potential theoretical model for the static and dynamic Raman scattering intensities: Multivariate statistical approach to quantum …
  334. Exposure of Agrobacterium tumefaciens to agroinfiltration medium demonstrates cellular remodelling and may promote enhanced adaptability for molecular …
  335. Inside the World of Computing: Technologies, Uses, Challenges
  336. Group decision-making framework under linguistic q-rung orthopair fuzzy Einstein models
  337. A genetic element in the SARS-CoV-2 genome is shared with multiple insect species
  338. Molecular monitoring of the poplar wood chip microbiome as a function of storage strategy
  339. Degree-based entropy of molecular structure of hyaluronic acid–curcumin conjugates
  340. Molecular designing of high-performance 3D star-shaped electron acceptors containing a truxene core for nonfullerene organic solar cells
  341. Numerical Computing Paradigm for Investigation of Micropolar Nanofluid Flow Between Parallel Plates System with Impact of Electrical MHD and Hall Current
  342. Quantum Computing and Programming
  343. Controlled Perturbation
  344. Image-based consensus molecular subtype (imCMS) classification of colorectal cancer using deep learning
  345. Molecular dynamics simulations of spontaneous and seeded nucleation and theoretical calculations for zinc selenide
  346. Ivermectin as a potential drug for treatment of COVID-19: an in-sync review with clinical and computational attributes
  347. Predicting regulatory variants using a dense epigenomic mapped CNN model elucidated the molecular basis of trait-tissue associations
  348. DNA barcoding-based assessment of the invasive and native non-crustose Codium species in the central Cantabrian Sea, southern Bay of Biscay
  349. C18O, 13CO, and 12CO abundances and excitation temperatures in the Orion B molecular cloud-Analysis of the achievable precision in modeling spectral …
  350. Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems
  351. MarkerDB: an online database of molecular biomarkers
  352. Epidemiological and clinical aspects of Trichophyton mentagrophytes/Trichophyton interdigitale infections in the Zurich area: a retrospective study using genotyping
  353. Learning vector quantization as an interpretable classifier for the detection of SARS-CoV-2 types based on their RNA sequences
  354. Molecular structure of a prevalent amyloid-ß fibril polymorph from Alzheimer’s disease brain tissue
  355. Designing of benzodithiophene core-based small molecular acceptors for efficient non-fullerene organic solar cells
  356. Deep reinforcement learning based dynamic trajectory control for UAV-assisted mobile edge computing
  357. Synthesis and Characterization for new nanometer Cu (II) complexes, conformational study and molecular docking approach compatible with promising in vitro …
  358. Diffusion of Au on the reconstructed Au (111) surface
  359. Sudhir Kumar

Molecular photodissociation enabled by ultrafast plasmon decay