A partition function-based weighting scheme in force field parameter development usingab initiocalculation results in global configurational space

2013 ◽  
Vol 34 (15) ◽  
pp. 1271-1282 ◽  
Author(s):  
Yao Wu ◽  
Xiaodong Dai ◽  
Niu Huang ◽  
Lifeng Zhao
Keyword(s):  
Partition Function ◽  
Force Field ◽  
Weighting Scheme ◽  
Field Parameter ◽  
Configurational Space ◽  
Force Field Parameter

scholarly journals FFopt: An Automated Molecular Dynamics Force Field Parameter Optimization

2011 ◽  
Vol 100 (3) ◽  
pp. 148a
Author(s):  
Joseph C. Fogarty ◽  
Adri C.T. van Duin ◽  
Ananth Y. Grama ◽  
Sagar A. Pandit
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Parameter Optimization ◽  
Field Parameter ◽  
Force Field Parameter

scholarly journals A novel force field parameter optimization method based on LSSVR for ECEPP

FEBS Letters ◽  
2011 ◽  
Vol 585 (6) ◽  
pp. 888-892 ◽  
Author(s):  
Yunling Liu ◽  
Lan Tao ◽  
Jianjun Lu ◽  
Shuo Xu ◽  
Qin Ma ◽  
...  
Keyword(s):  
Force Field ◽  
Parameter Optimization ◽  
Optimization Method ◽  
Field Parameter ◽  
Force Field Parameter

A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6

2004 ◽  
Vol 25 (13) ◽  
pp. 1656-1676 ◽  
Author(s):  
Chris Oostenbrink ◽  
Alessandra Villa ◽  
Alan E. Mark ◽  
Wilfred F. Van Gunsteren
Keyword(s):  
Force Field ◽  
Field Parameter ◽  
Free Enthalpy ◽  
Enthalpy Of Hydration ◽  
Force Field Parameter ◽  
Gromos Force Field

Force Field Parameter Development for the Thiolate/Defective Au(111) Interface

Langmuir ◽  
2020 ◽  
Vol 36 (15) ◽  
pp. 4098-4107 ◽  
Author(s):  
Guobing Zhou ◽  
Chang Liu ◽  
Lloyd A. Bumm ◽  
Liangliang Huang
Keyword(s):  
Force Field ◽  
Field Parameter ◽  
Force Field Parameter

scholarly journals Force field parameter estimation of functional perfluoropolyether lubricants

2011 ◽  
Vol 109 (7) ◽  
pp. 07B728 ◽  
Author(s):  
Robert Smith ◽  
Pil Seung Chung ◽  
Janice A. Steckel ◽  
Myung S. Jhon ◽  
Lorenz T. Biegler
Keyword(s):  
Parameter Estimation ◽  
Force Field ◽  
Field Parameter ◽  
Force Field Parameter

A systematic approach to calibrate a transferable polarizable force field parameter set for primary alcohols

2017 ◽  
Vol 38 (8) ◽  
pp. 508-517 ◽  
Author(s):  
Koen M. Visscher ◽  
C. Ruben Vosmeer ◽  
Rosa A. Luirink ◽  
Daan P. Geerke
Keyword(s):  
Force Field ◽  
Systematic Approach ◽  
Field Parameter ◽  
Primary Alcohols ◽  
Polarizable Force Field ◽  
Force Field Parameter

scholarly journals Development of a Tuned Interfacial Force Field Parameter Set for the Simulation of Protein Adsorption to Silica Glass

2012 ◽  
Vol 7 (1) ◽  
pp. 56 ◽  
Author(s):  
James A. Snyder ◽  
Tigran Abramyan ◽  
Jeremy A. Yancey ◽  
Aby A. Thyparambil ◽  
Yang Wei ◽  
...  
Keyword(s):  
Force Field ◽  
Protein Adsorption ◽  
Silica Glass ◽  
Field Parameter ◽  
Force Field Parameter ◽  
Interfacial Force
Sign in / Sign up

Export Citation Format

Share Document