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。SAMPL4, a blind challenge for computational solvation free energies: the compounds considered
J. Peter Guthrie
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2014)
The SAMPL4 hydration challenge: evaluation of partial charge sets with explicit-water molecular dynamics simulations
Hari S. Muddana et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2014)
Testing the semi-explicit assembly model of aqueous solvation in the SAMPL4 challenge
Libo Li et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2014)
Predicting hydration free energies with chemical accuracy: the SAMPL4 challenge
Lars Sandberg
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2014)
Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set
Jens Reinisch et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2014)
Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK
Benjamin A. Ellingson et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2014)
Exhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge
Herve Hogues et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2014)
Charge Group Partitioning in Biomolecular Simulation
Stefan Canzar et al.
JOURNAL OF COMPUTATIONAL BIOLOGY (2013)
ZINC: A Free Tool to Discover Chemistry for Biology
John J. Irwin et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Conformer Generation with OMEGA: Learning from the Data Set and the Analysis of Failures
Paul C. D. Hawkins et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Predicting hydration free energies of polychlorinated aromatic compounds from the SAMPL-3 data set with FiSH and LIE models
Traian Sulea et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2012)
Alchemical prediction of hydration free energies for SAMPL
David L. Mobley et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2012)
The SAMPL3 blind prediction challenge: transfer energy overview
Matthew T. Geballe et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2012)
An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0
Alpeshkumar K. Malde et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database
Paul C. D. Hawkins et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Probability distributions of molecular observables computed from Markov models. II. Uncertainties in observables and their time-evolution
John D. Chodera et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
The SAMPL2 blind prediction challenge: introduction and overview
Matthew T. Geballe et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2010)
SAMPL2 and continuum modeling
Anthony Nicholls et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2010)
Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations
Pavel V. Klimovich et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2010)
Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations
David L. Mobley et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Prediction of the Free Energy of Hydration of a Challenging Set of Pesticide-Like Compounds
Andreas Klamt et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Predictions of Hydration Free Energies from All-Atom Molecular Dynamics Simulations
David L. Mobley et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Predicting small-molecule solvation free energies: An informal blind test for computational chemistry
Anthony Nicholls et al.
JOURNAL OF MEDICINAL CHEMISTRY (2008)
Comparison of charge models for fixed-charge force fields: Small-molecule hydration free energies in explicit solvent
David L. Mobley et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Development and testing of a general amber force field
JM Wang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation
A Jakalian et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)