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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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Abalone
Ascalaph Designer
Assisted Model Building with Energy Refinement (AMBER)
Biochemical and Organic Simulation System
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Broader (2)
Computational chemistry
Molecular dynamics
Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2017
2017
ff ectively counteract urea-induced denaturation in a small protein : insights from molecular dynamics simulations †
Soham Sarkar
,
Soumadwip Ghosh
,
R. Chakrabarti
2017
Corpus ID: 52244526
Room temperature ionic liquids (IL) and deep eutectic solvents (DES) are known to aid the conformational stability and activity…
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2017
2017
Affordable evaluation of low frequency electric fields from the standpoint of Directive 2013/35/EU
A. Sălceanu
,
E. Lunca
,
M. Păuleţ
2017
Corpus ID: 54675975
Since the 1st of July 2016, the Directive 2013/35/ EU on the employees’ health protection in terms of non-ionizing…
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2016
2016
Density functional theory simulations of molecules
Edoardo Paluan
2016
Corpus ID: 55098114
2014
2014
Multivariate Synergies in Pharmaceutical Roll Compaction : The quality influence of raw materials and process parameters by design of experiments
Nabil Souihi
2014
Corpus ID: 4840186
Roll compaction is a continuous process commonly used in the pharmaceutical industry for dry granulation of moisture and heat…
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2010
2010
Assessment of Molecular Binding of Podophyllotoxin Analogues into ATPase Domain of Topoisomerase II Using Docking-MM-GB/SA Approach
A. Patel
,
Seema Patel
,
P. Naik
2010
Corpus ID: 55568998
Synthetic analogues of Podophyllotoxin have been used to create efficient safer anticancer drugs. One hundred twenty six…
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2009
2009
Cross-over mechanism of the melting transition in monolayers of alkanes adsorbed on graphite and the universality of energy scaling
Lucyna Firlej
,
B. Kuchta
,
M. Roth
,
C. Wexler
2009
Corpus ID: 73616204
The interplay between the torsional potential energy and the scaling of the 1-4 van der Waals and Coulomb interactions determines…
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2005
2005
Prediction of wood species and pulp brightness from roundwood measurements
David Nilsson
2005
Corpus ID: 136810732
This thesis presents a number of studies, where a multivariate approach was taken to construct models that predict wood species…
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2005
2005
Computational Chemistry Study of Solvents for Carbon Dioxide Absorption
D. Silva
,
E. Falck
2005
Corpus ID: 97433469
Absorption with aqueous amine solvents is at present the most viable technology for CO2 capture. While this is a proven…
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2004
2004
Shrink, twist, ripple and melt: Studies of frustrated liquid crystals
J. Fernsler
2004
Corpus ID: 136984171
Review
2001
Review
2001
DIVISION OF COMPUTERS IN CHEMISTRY ABSTRACTS
B. Bursten
,
Michele L. Goodbread
,
+6 authors
Hui Li
2001
Corpus ID: 51842775
text not available. 52. FINGERPRINT ANALYSIS OF PROTEINS AND LIGANDS FOR HIGH-THROUGHPUT SCREENING. W. Todd Wipke, Zheng Yang…
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