The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations
出版年份 2014 全文链接
标题
The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations
作者
关键词
SAMPL4, Hydration, Partial charge, IPolQ, RESP, AM1-BCC, VCharge
出版物
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 28, Issue 3, Pages 277-287
出版商
Springer Nature
发表日期
2014-01-29
DOI
10.1007/s10822-014-9714-6
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。- The electrostatic response of water to neutral polar solutes: Implications for continuum solvent modeling
- (2013) Hari S. Muddana et al. JOURNAL OF CHEMICAL PHYSICS
- Derivation of Fixed Partial Charges for Amino Acids Accommodating a Specific Water Model and Implicit Polarization
- (2013) David S. Cerutti et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Prediction of SAMPL3 host–guest binding affinities: evaluating the accuracy of generalized force-fields
- (2012) Hari S. Muddana et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- The SAMPL3 blind prediction challenge: transfer energy overview
- (2012) Matthew T. Geballe et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Blind prediction of host–guest binding affinities: a new SAMPL3 challenge
- (2012) Hari S. Muddana et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- The Use of Anisotropic Potentials in Modeling Water and Free Energies of Hydration
- (2010) Panagiotis G. Karamertzanis et al. Journal of Chemical Theory and Computation
- Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field
- (2010) Devleena Shivakumar et al. Journal of Chemical Theory and Computation
- The SAMPL2 blind prediction challenge: introduction and overview
- (2010) Matthew T. Geballe et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Current Status of the AMOEBA Polarizable Force Field
- (2010) Jay W. Ponder et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model
- (2009) Devleena Shivakumar et al. Journal of Chemical Theory and Computation
- Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations
- (2009) David L. Mobley et al. Journal of Chemical Theory and Computation
- The AGBNP2 Implicit Solvation Model
- (2009) Emilio Gallicchio et al. Journal of Chemical Theory and Computation
- A Blind Challenge for Computational Solvation Free Energies: Introduction and Overview
- (2009) J. Peter Guthrie JOURNAL OF PHYSICAL CHEMISTRY B
- GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
- (2008) Berk Hess et al. Journal of Chemical Theory and Computation
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