Thông tin nhà nghiên cứu KH&CN

Upgrading nirmatrelvir to inhibit SARS-CoV-2 Mpro via DeepFrag and free energy calculations

Machine learning combines atomistic simulations to predict SARS-CoV-2 Mpro inhibitors from natural compounds

Searching for potential inhibitors of SARS-COV-2 main protease using supervised learning and perturbation calculations

Bayesian regression and model selection for isothermal titration calorimetry with enantiomeric mixtures

Searching for AChE inhibitors from natural compounds by using machine learning and atomistic simulations

Identifying possible AChE inhibitors from drug-like molecules via machine learning and experimental studies

Effect of Cholesterol Molecules on Aβ1-42 wild-type and mutants trimers

Improving ligand‐ranking of AutoDock Vina by changing the empirical parameters

Unbinding ligands from SARS-CoV-2 Mpro via umbrella sampling simulations

Insights into the binding and covalent inhibition mechanism of PF-07321332 to SARS-CoV-2 M pro

Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV-2 Mpro

Oversampling Free Energy Perturbation Simulation in Determination of the Ligand‐Binding Free Energy

Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations

Autodock vina adopts more accurate binding poses but autodock4 forms better binding affinity

Nonequilibrium path-ensemble averages for symmetric protocols

Design, Synthesis, and Biological Evaluation of Polyaminocarboxylate Ligand‐Based Theranostic Conjugates for Antibody‐Targeted Cancer Therapy and Near‐Infrared Optical Imaging

Bayesian analysis of isothermal titration calorimetry for binding thermodynamics

Using the fast fourier transform in binding free energy calculations

Implicit ligand theory for relative binding free energies

Interfacial water molecules at biological membranes: Structural features and role for lateral proton diffusion

Origin of proton affinity to membrane/water interfaces

Absolute binding free energies between T4 lysozyme and 141 small molecules: calculations based on multiple rigid receptor configurations

Intermediate Thermodynamic States Contribute Equally to Free Energy Convergence: A Demonstration with Replica Exchange

Structural biology of cisplatin complexes with cellular targets: the adduct with human copper chaperone atox1 in aqueous solution

Molecular Recognition of Platinated DNA from Chromosomal HMGB1

Platination of the copper transporter ATP7A involved in anticancer drug resistance

Structural determinants of cisplatin and transplatin binding to the Met-rich motif of Ctr1: A computational spectroscopy approach

Water at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diffusion

Cubic and non cubic multiple-q states in the Heisenberg antiferromagnet on the pyrochlore lattice

Tetrahedral↔ octahedral network structure transition in simulated vitreous SiO2

Diffusion and dynamical heterogeneity in simulated liquid SiO2 under high pressure

Characterizing the ligand-binding affinity toward SARS-CoV-2 Mpro via physics-and knowledge-based approaches

Cơ chế di chuyển của ion Ca2+ qua các cấu trúc giống kênh ion tạo bởi các peptit Aβ xuyên màng: nghiên cứu in silico