标题
Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset
作者
关键词
Molecular dynamics, Simulation validation, Molecular simulation, SAMPL5
出版物
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume 31, Issue 1, Pages 147-161
出版商
Springer Nature
发表日期
2016-10-27
DOI
10.1007/s10822-016-9977-1
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。- TopoGromacs: Automated Topology Conversion from CHARMM to GROMACS within VMD
- (2016) Josh V. Vermaas et al. Journal of Chemical Information and Modeling
- Overview of the SAMPL5 host–guest challenge: Are we doing better?
- (2016) Jian Yin et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Blind prediction of cyclohexane–water distribution coefficients from the SAMPL5 challenge
- (2016) Caitlin C. Bannan et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Molecular containers assembled through the hydrophobic effect
- (2015) Jacobs H. Jordan et al. CHEMICAL SOCIETY REVIEWS
- Direct-Space Corrections Enable Fast and Accurate Lorentz–Berthelot Combination Rule Lennard-Jones Lattice Summation
- (2015) Christian L. Wennberg et al. Journal of Chemical Theory and Computation
- CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field
- (2015) Jumin Lee et al. Journal of Chemical Theory and Computation
- Converging free energies of binding in cucurbit[7]uril and octa-acid host–guest systems from SAMPL4 using expanded ensemble simulations
- (2014) Jacob I. Monroe et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- The SAMPL4 host–guest blind prediction challenge: an overview
- (2014) Hari S. Muddana et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Acyclic Cucurbit[n]uril-type Molecular Containers: Influence of Aromatic Walls on their Function as Solubilizing Excipients for Insoluble Drugs
- (2014) Ben Zhang et al. JOURNAL OF MEDICINAL CHEMISTRY
- Guest-mediated switching of the assembly state of a water-soluble deep-cavity cavitand
- (2013) Haiying Gan et al. CHEMICAL COMMUNICATIONS
- Using Multistate Reweighting to Rapidly and Efficiently Explore Molecular Simulation Parameters Space for Nonbonded Interactions
- (2013) Himanshu Paliwal et al. Journal of Chemical Theory and Computation
- Binding of cyclic carboxylates to octa-acid deep-cavity cavitand
- (2013) Corinne L. D. Gibb 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 SAMPL2 blind prediction challenge: introduction and overview
- (2010) Matthew T. Geballe et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- CHAMBER: Comprehensive support for CHARMM force fields within the AMBER software
- (2009) Michael F. Crowley et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- 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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