标题
Testing for physical validity in molecular simulations
作者
关键词
Molecular dynamics, Statistical distributions, Computer software, Software tools, Biochemical simulations, Potential energy, Solvents, Electrostatics
出版物
PLoS One
Volume 13, Issue 9, Pages e0202764
出版商
Public Library of Science (PLoS)
发表日期
2018-09-07
DOI
10.1371/journal.pone.0202764
参考文献
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- (2016) Jirasak Wong-ekkabut et al. BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES
- A GROMOS-Compatible Force Field for Small Organic Molecules in the Condensed Phase: The 2016H66 Parameter Set
- (2016) Bruno A. C. Horta et al. Journal of Chemical Theory and Computation
- Practical Aspects of Free-Energy Calculations: A Review
- (2014) Niels Hansen et al. Journal of Chemical Theory and Computation
- Computational strategies for polymer dielectrics design
- (2014) C.C. Wang et al. POLYMER
- A flexible algorithm for calculating pair interactions on SIMD architectures
- (2013) Szilárd Páll et al. COMPUTER PHYSICS COMMUNICATIONS
- Effects of Temperature Control Algorithms on Transport Properties and Kinetics in Molecular Dynamics Simulations
- (2013) Joseph E. Basconi et al. Journal of Chemical Theory and Computation
- Efficient Algorithms for Langevin and DPD Dynamics
- (2012) N. Goga et al. Journal of Chemical Theory and Computation
- Simple Quantitative Tests to Validate Sampling from Thermodynamic Ensembles
- (2012) Michael R. Shirts Journal of Chemical Theory and Computation
- New Interaction Parameters for Oxygen Compounds in the GROMOS Force Field: Improved Pure-Liquid and Solvation Properties for Alcohols, Ethers, Aldehydes, Ketones, Carboxylic Acids, and Esters
- (2011) Bruno A. C. Horta et al. Journal of Chemical Theory and Computation
- Effect of atom- and group-based truncations on biomolecules simulated with reaction-field electrostatics
- (2011) Boris Ni et al. JOURNAL OF MOLECULAR MODELING
- Equipartition and the Calculation of Temperature in Biomolecular Simulations
- (2010) Michael P. Eastwood et al. Journal of Chemical Theory and Computation
- Static charges cannot drive a continuous flow of water molecules through a carbon nanotube
- (2010) Jirasak Wong-ekkabut et al. Nature Nanotechnology
- Electrohydraulic Power Conversion in Planar Nanochannels
- (2009) Douwe Jan Bonthuis et al. PHYSICAL REVIEW LETTERS
- Molecular dynamics evidences of the full graphitization of a nanodiamond annealed at 1500K
- (2008) J.-M. Leyssale et al. CHEMICAL PHYSICS LETTERS
- The “Hot-Solvent/Cold-Solute” Problem Revisited
- (2008) M. Lingenheil et al. Journal of Chemical Theory and Computation
- P-LINCS: A Parallel Linear Constraint Solver for Molecular Simulation
- (2007) Berk Hess Journal of Chemical Theory and Computation
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