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OPLS

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

Related topics

16 relations
AbaloneAscalaph DesignerAssisted Model Building with Energy Refinement (AMBER)Biochemical and Organic Simulation System

Broader (2)

Computational chemistryMolecular dynamics

Papers overview

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2018
2018
Understanding Chemical Bonding in Alloys and the Representation in Atomistic Simulations
Alloys are widely used in catalysts and structural materials. The nature of chemical bonding and the origin of alloy formation… 
2012
2012
An experimental VLT cryo-cooler instrumentation vibration analysis
Cryo-coolers are widely used to provide the required temperature levels of ESO’s VLT instrumentation suite, mainly for infrared… 
2012
2012
The diamond and other non-conventional morphologies in two-scale multiblock AB copolymers
We revisit the idea of the existence of the ordered block copolymer phase possessing diamond symmetry Fdm (space group No. 227… 
Highly Cited
2010
Highly Cited
2010
Molecular dynamics and experimental study of conformation change of poly(N-isopropylacrylamide) hydrogels in water
Highly Cited
2010
Highly Cited
2010
Botanical discrimination and classification of honey samples applying gas chromatography/mass spectrometry fingerprinting of headspace volatile compounds.
2010
2010
Assessing the Performance of Popular Quantum Mechanics and Molecular Mechanics Methods and Revealing the Sequence-Dependent Energetic Features Using 100 Tetrapeptide Models
A reasonable description of the conformation energies of each of the amino acids is crucial for modeling protein structures and… 
Highly Cited
2010
Highly Cited
2010
Metabolomic analysis of a human oral glucose tolerance test reveals fatty acids as reliable indicators of regulated metabolism
Gas chromatography/mass spectrometry-based metabolomics was applied to investigate dynamic changes in the plasma metabolome upon… 
Highly Cited
2004
Highly Cited
2004
Industrial property prediction using Towhee and LAMMPS
Highly Cited
2001
Highly Cited
2001
Gas‐phase and liquid‐state properties of esters, nitriles, and nitro compounds with the OPLS‐AA force field
Nonbonded and torsional parameters for carboxylate esters, nitriles, and nitro compounds have been developed for the OPLS‐AA… 
1998
1998
Canonical Ridge Analysis with Ridge Parameter Optimization
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