restrained molecular dynamics Latest Research Papers

Evaluation of Constrained and Restrained Molecular Dynamics Simulation Methods for Predicting Skin Lipid Permeability

ACS Omega ◽

10.1021/acsomega.1c04684 ◽

2021 ◽

Author(s):

Nicola Piasentin ◽

Guoping Lian ◽

Qiong Cai

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Simulation Methods ◽

Skin Lipid ◽

Restrained Molecular Dynamics

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Determination of Protein Structural Ensembles by Hybrid-Resolution SAXS Restrained Molecular Dynamics

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b01181 ◽

2020 ◽

Vol 16 (4) ◽

pp. 2825-2834 ◽

Cited By ~ 8

Author(s):

Cristina Paissoni ◽

Alexander Jussupow ◽

Carlo Camilloni

Keyword(s):

Molecular Dynamics ◽

Structural Ensembles ◽

Restrained Molecular Dynamics

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Backmapping from Multiresolution Coarse-Grained Models to Atomic Structures of Large Biomolecules by Restrained Molecular Dynamics Simulations Using Bayesian Inference

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00062 ◽

2019 ◽

Vol 15 (5) ◽

pp. 3344-3353 ◽

Cited By ~ 13

Author(s):

Junhui Peng ◽

Chuang Yuan ◽

Rongsheng Ma ◽

Zhiyong Zhang

Keyword(s):

Molecular Dynamics ◽

Bayesian Inference ◽

Molecular Dynamics Simulations ◽

Coarse Grained ◽

Atomic Structures ◽

Dynamics Simulations ◽

Restrained Molecular Dynamics

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Single-pass incremental force updates for adaptively restrained molecular dynamics

Journal of Computational Chemistry ◽

10.1002/jcc.25126 ◽

2017 ◽

Vol 39 (8) ◽

pp. 412-423

Author(s):

Krishna Kant Singh ◽

Stephane Redon

Keyword(s):

Molecular Dynamics ◽

Single Pass ◽

Restrained Molecular Dynamics

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Parallel Adaptively Restrained Molecular Dynamics

2017 International Conference on High Performance Computing & Simulation (HPCS) ◽

10.1109/hpcs.2017.55 ◽

2017 ◽

Author(s):

Krishna Kant Singh ◽

Dmitriy F. Marin ◽

Stephane Redon

Keyword(s):

Molecular Dynamics ◽

Restrained Molecular Dynamics

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Adaptively restrained molecular dynamics in LAMMPS

Modelling and Simulation in Materials Science and Engineering ◽

10.1088/1361-651x/aa7345 ◽

2017 ◽

Vol 25 (5) ◽

pp. 055013 ◽

Cited By ~ 3

Author(s):

Krishna Kant Singh ◽

Stephane Redon

Keyword(s):

Molecular Dynamics ◽

Restrained Molecular Dynamics

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Use of restrained molecular dynamics to predict the conformations of phosphorylated receiver domains in two-component signaling systems

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.25207 ◽

2016 ◽

Vol 85 (1) ◽

pp. 155-176 ◽

Cited By ~ 8

Author(s):

Clay A. Foster ◽

Ann H. West

Keyword(s):

Molecular Dynamics ◽

Signaling Systems ◽

Two Component ◽

Restrained Molecular Dynamics

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Structural Refinement of Proteins by Restrained Molecular Dynamics Simulations with Non-interacting Molecular Fragments

PLoS Computational Biology ◽

10.1371/journal.pcbi.1004368 ◽

2015 ◽

Vol 11 (10) ◽

pp. e1004368 ◽

Cited By ~ 16

Author(s):

Rong Shen ◽

Wei Han ◽

Giacomo Fiorin ◽

Shahidul M. Islam ◽

Klaus Schulten ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structural Refinement ◽

Molecular Fragments ◽

Dynamics Simulations ◽

Restrained Molecular Dynamics

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Structural studies of adipokinetic hormones in water and DPC micelle solution using NMR distance restrained molecular dynamics

Peptides ◽

10.1016/j.peptides.2013.12.019 ◽

2014 ◽

Vol 53 ◽

pp. 270-277 ◽

Cited By ~ 7

Author(s):

Graham E. Jackson ◽

Riedaa Gamieldien ◽

Grace Mugumbate ◽

Gerd Gäde

Keyword(s):

Molecular Dynamics ◽

Structural Studies ◽

Micelle Solution ◽

Restrained Molecular Dynamics

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Conformations of the iduronate ring in short heparin fragments described by time-averaged distance restrained molecular dynamics

Glycobiology ◽

10.1093/glycob/cwt058 ◽

2013 ◽

Vol 23 (11) ◽

pp. 1220-1229 ◽

Cited By ~ 16

Author(s):

J. C. Munoz-Garcia ◽

F. Corzana ◽

J. L. de Paz ◽

J. Angulo ◽

P. M. Nieto

Keyword(s):

Molecular Dynamics ◽

Restrained Molecular Dynamics

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restrained molecular dynamics
Recently Published Documents

TOTAL DOCUMENTS

H-INDEX

Evaluation of Constrained and Restrained Molecular Dynamics Simulation Methods for Predicting Skin Lipid Permeability

Determination of Protein Structural Ensembles by Hybrid-Resolution SAXS Restrained Molecular Dynamics

Backmapping from Multiresolution Coarse-Grained Models to Atomic Structures of Large Biomolecules by Restrained Molecular Dynamics Simulations Using Bayesian Inference

Single-pass incremental force updates for adaptively restrained molecular dynamics

Parallel Adaptively Restrained Molecular Dynamics

Adaptively restrained molecular dynamics in LAMMPS

Use of restrained molecular dynamics to predict the conformations of phosphorylated receiver domains in two-component signaling systems

Structural Refinement of Proteins by Restrained Molecular Dynamics Simulations with Non-interacting Molecular Fragments

Structural studies of adipokinetic hormones in water and DPC micelle solution using NMR distance restrained molecular dynamics

Conformations of the iduronate ring in short heparin fragments described by time-averaged distance restrained molecular dynamics

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restrained molecular dynamicsRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

Evaluation of Constrained and Restrained Molecular Dynamics Simulation Methods for Predicting Skin Lipid Permeability

Determination of Protein Structural Ensembles by Hybrid-Resolution SAXS Restrained Molecular Dynamics

Backmapping from Multiresolution Coarse-Grained Models to Atomic Structures of Large Biomolecules by Restrained Molecular Dynamics Simulations Using Bayesian Inference

Single-pass incremental force updates for adaptively restrained molecular dynamics

Parallel Adaptively Restrained Molecular Dynamics

Adaptively restrained molecular dynamics in LAMMPS

Use of restrained molecular dynamics to predict the conformations of phosphorylated receiver domains in two-component signaling systems

Structural Refinement of Proteins by Restrained Molecular Dynamics Simulations with Non-interacting Molecular Fragments

Structural studies of adipokinetic hormones in water and DPC micelle solution using NMR distance restrained molecular dynamics

Conformations of the iduronate ring in short heparin fragments described by time-averaged distance restrained molecular dynamics

restrained molecular dynamics
Recently Published Documents