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Umbrella sampling
Umbrella sampling is a technique in computational physics and chemistry, used to improve sampling of a system (or different systems) where ergodicity…
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12 relations
Broader (1)
Computational chemistry
Computational physics
Ergodicity
Free energy perturbation
Importance sampling
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Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2014
2014
EXTRACTING EQUILIBRIUM UNBINDING FREE ENERGY OF PROTEIN-DRUG COMPLEXES FROM NONEQUILIBRIUM SIMULATIONS
T. Bandyopadhyay
2014
Corpus ID: 26480334
The use of protein-ligand binding free-energy landscapes rationalizes a wide range of aspects of protein behaviour in response to…
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2013
2013
Erratum to: Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations
Pavel V. Klimovich
,
D. Mobley
Journal of Computer-Aided Molecular Design
2013
Corpus ID: 22993584
2012
2012
Potential of Mean Force Calculations for Ion Selectivity in a Cyclic Peptide Nanotube
Kyu-Min Choi
,
C. H. Kwon
,
Hong-Lae Kim
,
Hyonseok Hwang
2012
Corpus ID: 59575589
, the dehydration freeenergy barriers are not eliminated by an interaction between the anion and the peptide nanotube, leading to…
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2010
2010
Puckering Free Energy of Pyranoses Using a Combined Metadynamics-Umbrella Sampling Approach
E. Autieri
,
M. Sega
,
F. Pederiva
2010
Corpus ID: 33191264
We present the results of a combined metadynamics-umbrella sampling investigation of the puckered conformers of pyranoses…
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2007
2007
Application of Jarzynski's equality in simple versus complex systems
T. Baştuğ
,
S. Kuyucak
2007
Corpus ID: 16662376
2007
2007
The new method of distribution integrals evaluations for high throughput virtual screening
O. Yakovenko
,
A. Oliferenko
,
A. Golub
,
V. Bdzhola
,
S. Yarmoluk
2007
Corpus ID: 59437315
Summary. A new method of estimating the binding affinity of small organic compounds bound to biological targets is developed. The…
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Review
2002
Review
2002
Bridging the Time Scale Gap with Transition Path Sampling
C. Dellago
,
D. Chandler
2002
Corpus ID: 17535018
Transition path sampling is a methodology which overcomes both the long timescale problem and the lack of prior knowledge about…
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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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1999
1999
Molecular dynamics simulations in the grand canonical ensemble: Formulation of a bias potential for umbrella sampling
R. Shroll
,
D. Smith
1999
Corpus ID: 15732273
An extended Hamiltonian technique for performing grand canonical ensemble molecular dynamics simulations has been reformulated to…
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1995
1995
Conformational statistics of the nitrogen linkage in glycopeptides using umbrella sampling
A. Duben
SIGB
1995
Corpus ID: 62575211
The conformational statistics of the glycosylated dipeptide N - acetyl - δ - N - (2 - acetamido - β - D…
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