Soft-core potentials in thermodynamic integration: Comparing one- and two-step transformations

Journal article

Open access

Peer reviewed

Thomas Steinbrecher, InSuk Joung and David A Case

Journal of computational chemistry, Vol.32(15), pp.3253-3263

11/30/2011

PMCID: PMC3187911

PMID: 21953558

Abstract

free energy calculation

free energy of salvation

molecular dynamics

numerical algorithms

separation shifted scaling

soft-core potentials

thermodynamic integration

url

https://doi.org/10.1002/jcc.21909View

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Title: Soft-core potentials in thermodynamic integration: Comparing one- and two-step transformations
Creators: Thomas Steinbrecher - Karlsruhe Institute of Technology
InSuk Joung - Rutgers, The State University of New Jersey
David A Case - Rutgers, The State University of New Jersey
Publication Details: Journal of computational chemistry, Vol.32(15), pp.3253-3263
Date published: 11/30/2011
Publisher: Wiley Subscription Services, Inc., A Wiley Company
Number of pages: 11
Academic Unit: Chemistry and Chemical Biology (SAS)
Language: English
Resource Type: Journal article
Identifiers: 991031716699404646