Living journal of computational molecular science最新文献_第3页

Introduction to Markov state modeling with the PyEMMA software [Article v1.0] PyEMMA软件的马尔可夫状态建模简介[第v1.0版]

Living journal of computational molecular science Pub Date : 2019-01-01 DOI: 10.33011/LIVECOMS.1.1.5965

C. Wehmeyer, Martin K. Scherer, Tim Hempel, B. Husic, S. Olsson, F. Noé

引用次数: 43

A Suite of Tutorials for the WESTPA Rare-Events Sampling Software [Article v1.0]. 一套关于WESTPA罕见事件采样软件的教程[文章v1.0]。

Living journal of computational molecular science Pub Date : 2019-01-01 Epub Date: 2019-10-04 DOI: 10.33011/livecoms.1.2.10607

Anthony T Bogetti, Barmak Mostofian, Alex Dickson, A J Pratt, Ali S Saglam, Page O Harrison, Joshua L Adelman, Max Dudek, Paul A Torrillo, Alex J DeGrave, Upendra Adhikari, Matthew C Zwier, Daniel M Zuckerman, Lillian T Chong

引用次数: 16

Modeling electrostatics in molecular biology: A tutorial of DelPhi and associated resources [Article v1.0] 分子生物学中的静电建模:DelPhi教程和相关资源[第v1.0条]

Living journal of computational molecular science Pub Date : 2019-01-01 DOI: 10.33011/livecoms.1.2.10841

Shailesh Kumar Panday, Mihiri H. B. Shashikala, Mahesh Koirala, S. Pahari, Arghya Chakrvorty, Yunhui Peng, Lin Li, Zhe Jia, Chuan Li, E. Alexov

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引用次数: 5

Lessons learned in atomistic simulation of double-stranded DNA: Solvation and salt concerns [Article v1.0]. 双链 DNA 原子模拟的经验教训：溶解和盐问题[文章 v1.0]。

Living journal of computational molecular science Pub Date : 2019-01-01 Epub Date: 2019-08-09 DOI: 10.33011/livecoms.1.2.9974

Rodrigo Galindo-Murillo, Thomas E Cheatham

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引用次数: 0

Best Practices for Computing Transport Properties 1. Self-Diffusivity and Viscosity from Equilibrium Molecular Dynamics [Article v1.0] 计算传输属性的最佳实践平衡分子动力学中的自扩散率和粘度[第v1.0节]

Living journal of computational molecular science Pub Date : 2019-01-01 DOI: 10.33011/LIVECOMS.1.1.6324

E. Maginn, Richard A. Messerly, Daniel J. Carlson, Daniel R. Roe, J. Richard Elliott

引用次数: 142

Best Practices for Quantification of Uncertainty and Sampling Quality in Molecular Simulations [Article v1.0]. 分子模拟中不确定度和采样质量量化的最佳实践[第v1.0条]。

Living journal of computational molecular science Pub Date : 2018-01-01 Epub Date: 2018-10-27 DOI: 10.33011/livecoms.1.1.5067

Alan Grossfield, Paul N Patrone, Daniel R Roe, Andrew J Schultz, Daniel W Siderius, Daniel M Zuckerman

引用次数: 93