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GROMOS
GROMOS is the name of a force field for molecular dynamics simulation, and a related computer software package. Both are developed at the University…
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Ascalaph Designer
C++
Force field (chemistry)
Fortran
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Papers overview
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2017
2017
Desenvolvimento de parâmetros para simulação de flavonoides e chalconas no campo de força GROMOS
Elisa B O John
2017
Corpus ID: 104431667
Chalcones and flavonoids are polyphenolic compounds extensively distributed in plants, constituting a large family of natural…
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2017
2017
Simulation methods for complicated polymer networks
R. Wu
2017
Corpus ID: 44677751
Molecular simulations have boomed in recent years for natural macromolecules such as proteins, nucleic acids and polysaccharides…
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2014
2014
Effects of Water Models on Binding Affinity : Evidence from All-Atom Simulation of Binding of Tamiflu to A / H 5 N 1 Neuraminidase Trang
Truc Nguyen
,
Man Hoang Viet
,
A. Li
2014
Corpus ID: 53543574
The influence of water models SPC, SPC/E, TIP3P, and TIP4P on ligand binding affinity is examined by calculating the binding free…
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2010
2010
Applying Genetic Algorithms and Rotamer Library to study the Molecular Docking of HIV-1 Protease and CDK-2 with ligands
L. Scott
,
A. K. Lima
,
E. A. Philot
,
J. Cassiano
,
R. Catequese
2010
Corpus ID: 2756117
Efficient computational techniques can aid to study of the protein structure allowing diverse applications in many scientific…
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2007
2007
Genetic Algorithm for Finding Multiple Low Energy Conformations of Poly Alanine Sequences Under an Atomistic Protein Model
F. L. Custódio
,
H. Barbosa
,
L. Dardenne
Brazilian Symposium on Bioinformatics
2007
Corpus ID: 30596505
The determination of the three-dimensional structure of a protein is one of the most challenging problems of modern science. A…
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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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1998
1998
DETERMINATION OF THE STABLE MICROSTATES OF A PEPTIDE FROM NOE DISTANCE CONSTRAINTS AND OPTIMIZATION OF ATOMIC SOLVATION PARAMETERS
C. Baysal
,
H. Meirovitch
1998
Corpus ID: 15457431
A methodology for analyzing nuclear Overhauser effect (NOE) data of interconverting microstates of a peptide has been suggested…
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1997
1997
Strength of hydrogen bonds in helices
N. Arora
,
B. Jayaram
Journal of Computational Chemistry
1997
Corpus ID: 13531576
> < ABSTRACT: The intramolecular helix backbone C O H— N hydrogen Ž . bonding energies in poly L-alanine a helices have been…
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1993
1993
Combination of Molecular Dynamic Simulation Program GROMOS With Semi-empirical Quantum Chemistry Method AM1
刘海燕
,
施蕴渝
1993
Corpus ID: 94421912
Molecular dynamic simulation method has become one of the important techniques to study structures and functions of…
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1992
1992
Evaluating Parallel Languages for Molecular Dynamics Computations Evaluating Parallel Languages for Molecular Dynamics Computations
T. Clark
,
R. V. Hanxleden
,
K. Kennedy
,
C. Koelbel
,
L. R. Scott
,
R. V. Hanxleden
1992
Corpus ID: 16697976
Computational molecular dynamics is an important application requiring large amounts of computing time. Parallel processing ooers…
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