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
146
16
Computational Probing of Temperature-Dependent Unfolding of a Small Globular Protein
150
15
Improving Temperature Generator in Parallel Tempering Simulation in the NPT Condition
149
14
Free energy landscape and transition pathways from Watson-Crick to Hoogsteen base pairing in free duplex DNA
140
13
The MPSim-Dock Hierarchical Docking Algorithm: Application to the Eight Trypsin Inhibitor Cocrystals
2022-12-08
434
12
Integrated Modeling Program, Applied Chemical Theory (IMPACT)
412
11
Importance of Accurate Charges in Molecular Docking: Quantum Mechanical/Molecular Mechanical (QM/MM) Approach
428
10
Extension of QM/MM Docking and its Applications to Metalloproteins
407
9
Correlation between Performance of QM/MM Docking and Simple Classification of Binding Sites
397
8
Quantum mechanical scoring for protein docking
7
Rapid Computational Prediction of Thermostabilizing Mutations for G Protein-Coupled Receptors
403
6
Incorporating QM and solvation into docking for applications to GPCR targets
393
5
Conserved Mechanism of Conformational Stability and Dynamics in G‑Protein-Coupled Receptors
343
4
Water Pharmacophore: Designing Ligands using Molecular Dynamics Simulations with Water
375
3
Identifying Functional Hotspot Residues for Biased Ligand Design in G-Protein-Coupled Receptor