OPLS

The OPLS (Optimized Potentials for Liquid Simulations) force field was developed by Prof. William L. Jorgensen at Purdue University and later at Yale… (More)
Wikipedia

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2015
2015
Orthonormalized partial least squares (OPLS) is a popular multivariate analysis method to perform supervised feature extraction… (More)
  • table 1
  • figure 1
  • table 2
  • table 3
  • table 4
Is this relevant?
2013
2013
Studies related to prognosis in medicine result in a large volume of variables if clinical and laboratory variables are… (More)
  • figure 2
  • figure 1
Is this relevant?
2013
2013
The frequency of biaryl substructures in a database of approved oral drugs has been analyzed. This led to designation of 20… (More)
  • figure 1
  • figure 2
  • figure 3
  • figure 3
  • table 1
Is this relevant?
2010
2010
the research for Chinese herbs’ warm and cold natures classification is a significative thing for clinical. The paper put forward… (More)
  • figure 1
  • figure 2
  • figure 5
  • figure 3
  • figure 6
Is this relevant?
2008
2008
On the basis of quantum chemical calculations C(alpha)-glycyl radical parameters have been developed for the OPLS-AA/L force… (More)
  • table 1
  • table 2
  • figure 1
  • table 3
  • figure 2
Is this relevant?
Highly Cited
2005
Highly Cited
2005
This article describes the software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the… (More)
  • figure 1
  • figure 2
  • figure 3
  • figure 4
  • figure 5
Is this relevant?
2002
2002
This work describes an improved version of the original OPLS-all atom (OPLS-AA) force field for carbohydrates (Damm et al., J… (More)
Is this relevant?
2002
2002
The parameters for the OPLS-AA potential energy function have been extended to include some functional groups that are present in… (More)
  • table 1
  • table 1
  • table 1
  • table 2
  • table 3
Is this relevant?
1999
1999
A new method for generating atom-centered charges for use in condensed phase computer simulations is presented, which is based on… (More)
  • table I
  • table II
  • table II
  • table II
  • figure 1
Is this relevant?
Highly Cited
1996
Highly Cited
1996
The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for… (More)
  • table 1
  • table 2
  • table 3
  • table 4
  • table 6
Is this relevant?