From The Mind Come Drugs of the Future
17
Platform
Free-Energy Landscape of a pH-Modulated G·C Base Pair Transition from Watson−Crick to Hoogsteen State in Duplex DNA
관리자
2024-01-26
84
16
Computational Probing of Temperature-Dependent Unfolding of a Small Globular Protein
86
15
Improving Temperature Generator in Parallel Tempering Simulation in the NPT Condition
81
14
Free energy landscape and transition pathways from Watson-Crick to Hoogsteen base pairing in free duplex DNA
85
13
The MPSim-Dock Hierarchical Docking Algorithm: Application to the Eight Trypsin Inhibitor Cocrystals
2022-12-08
349
12
Integrated Modeling Program, Applied Chemical Theory (IMPACT)
343
11
Importance of Accurate Charges in Molecular Docking: Quantum Mechanical/Molecular Mechanical (QM/MM) Approach
337
10
Extension of QM/MM Docking and its Applications to Metalloproteins
326
9
Correlation between Performance of QM/MM Docking and Simple Classification of Binding Sites
317
8
Quantum mechanical scoring for protein docking
345
7
Rapid Computational Prediction of Thermostabilizing Mutations for G Protein-Coupled Receptors
313
6
Incorporating QM and solvation into docking for applications to GPCR targets
322
5
Conserved Mechanism of Conformational Stability and Dynamics in G‑Protein-Coupled Receptors
252
4
Water Pharmacophore: Designing Ligands using Molecular Dynamics Simulations with Water
287
3
Identifying Functional Hotspot Residues for Biased Ligand Design in G-Protein-Coupled Receptor
285