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Theoretical and Computational Chemistry

Working Paper

Targeted Adversarial Learning Optimized Sampling

Jun Zhang, Yi Isaac Yang, Frank Noé

Version 3 posted 22 May 2019

1,587

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Theoretical and Computational Chemistry

Working Paper

Capturing the Flexibility of a Protein-Ligand Complex: Binding Free Energies from Different Enhanced Sampling Techniques

Sebastian Wingbermühle, Lars V. Schäfer

Version 3 posted 21 May 2020

1,339

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1

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Theoretical and Computational Chemistry

Working Paper

Identification of rare Lewis oligosaccharide conformers in aqueous solution using enhanced sampling molecular dynamics

Irfan Alibay, Kepa K. Burusco, Neil J. Bruce, Richard A. Bryce

Version 1 posted 05 October 2017

441

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Theoretical and Computational Chemistry

Working Paper

REVO: Resampling of Ensembles by Variation Optimization

Nazanin Donyapour, Nicole Roussey, Alex Dickson

Version 3 posted 18 April 2019

613

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Physical Chemistry

Working Paper

SAMPL7 TrimerTrip Host-Guest Binding Poses and Binding Affinities from Spherical-Coordinates-Biased Simulations

Zhaoxi Sun

Version 2 posted 27 July 2020

612

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Biological and Medicinal Chemistry

Working Paper

Ring Puckering Landscapes of Glycosaminoglycan-Related Monosaccharides from Molecular Dynamics Simulations

Irfan Alibay, Richard Bryce

Version 1 posted 01 July 2019

454

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Theoretical and Computational Chemistry

Working Paper

Correction Terms for Calculating Binding Free Energy Using Rates from Nonequilibrium Simulations

Robert Hall, Tom Dixon, Alex Dickson

Version 1 posted 27 February 2020

502

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Theoretical and Computational Chemistry

Working Paper

Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo

Sukanya Sasmal, Samuel C. Gill, Nathan M. Lim, David Mobley

Version 1 posted 23 October 2019

919

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Theoretical and Computational Chemistry

Working Paper

Deep Learning for Variational Multi-Scale Molecular Modeling

Jun Zhang, Yaokun Lei, Yi Isaac Yang, Yi Qin Gao

Version 4 posted 29 June 2020

1,921

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Physical Chemistry

Working Paper

SAMPL6 Host-Guest Binding Affinities and Binding Poses from Spherical-Coordinates-Biased Simulations

Zhaoxi Sun, Qiaole He, Xiao Li, Zhengdan Zhu

Version 2 posted 21 January 2020

726

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54 results in enhanced sampling in Keywords: enhanced sampling

Targeted Adversarial Learning Optimized Sampling

Capturing the Flexibility of a Protein-Ligand Complex: Binding Free Energies from Different Enhanced Sampling Techniques

Identification of rare Lewis oligosaccharide conformers in aqueous solution using enhanced sampling molecular dynamics

REVO: Resampling of Ensembles by Variation Optimization

SAMPL7 TrimerTrip Host-Guest Binding Poses and Binding Affinities from Spherical-Coordinates-Biased Simulations

Ring Puckering Landscapes of Glycosaminoglycan-Related Monosaccharides from Molecular Dynamics Simulations

Correction Terms for Calculating Binding Free Energy Using Rates from Nonequilibrium Simulations

Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo

Deep Learning for Variational Multi-Scale Molecular Modeling

SAMPL6 Host-Guest Binding Affinities and Binding Poses from Spherical-Coordinates-Biased Simulations

54 results in Keywords: enhanced sampling