标题
Alchemical Grid Dock (AlGDock) calculations in the D3R Grand Challenge 3
作者
关键词
D3R, Drug Design Data Resource, Binding affinity, Pose prediction, AlGDock
出版物
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume -, Issue -, Pages -
出版商
Springer Nature America, Inc
发表日期
2018-08-06
DOI
10.1007/s10822-018-0143-9
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Implicit ligand theory for relative binding free energies
- (2018) Trung Hai Nguyen et al. JOURNAL OF CHEMICAL PHYSICS
- Power transformations improve interpolation of grids for molecular mechanics interaction energies
- (2018) David D. L. Minh JOURNAL OF COMPUTATIONAL CHEMISTRY
- Absolute Binding Free Energies between T4 Lysozyme and 141 Small Molecules: Calculations Based on Multiple Rigid Receptor Configurations
- (2017) Bing Xie et al. Journal of Chemical Theory and Computation
- Using the fast fourier transform in binding free energy calculations
- (2017) Trung Hai Nguyen et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- UniProt: the universal protein knowledgebase
- (2016) NUCLEIC ACIDS RESEARCH
- The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities
- (2015) Samuel Genheden et al. Expert Opinion on Drug Discovery
- Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning
- (2015) Chad W. Hopkins et al. Journal of Chemical Theory and Computation
- Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field
- (2015) Lingle Wang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Lessons Learned in Empirical Scoring with smina from the CSAR 2011 Benchmarking Exercise
- (2013) David Ryan Koes et al. Journal of Chemical Information and Modeling
- Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics
- (2013) Kai Wang et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Implicit ligand theory: Rigorous binding free energies and thermodynamic expectations from molecular docking
- (2012) David D. L. Minh JOURNAL OF CHEMICAL PHYSICS
- ProDy: Protein Dynamics Inferred from Theory and Experiments
- (2011) A. Bakan et al. BIOINFORMATICS
- Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations
- (2011) Mauro Lapelosa et al. Journal of Chemical Theory and Computation
- Statistical mechanics-based method to extract atomic distance-dependent potentials from protein structures
- (2011) Sheng-You Huang et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations
- (2010) Tingjun Hou et al. Journal of Chemical Information and Modeling
- Free Energy Perturbation Hamiltonian Replica-Exchange Molecular Dynamics (FEP/H-REMD) for Absolute Ligand Binding Free Energy Calculations
- (2010) Wei Jiang et al. Journal of Chemical Theory and Computation
- DOCK 6: Combining techniques to model RNA-small molecule complexes
- (2009) P. T. Lang et al. RNA
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreDiscover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversation