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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

442

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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

1,930

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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

457

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Theoretical and Computational Chemistry

Working Paper

Enhancing Water Sampling of Buried Binding Sites Using Nonequilibrium Candidate Monte Carlo

Teresa Danielle Bergazin, Ido Ben-Shalom, Nathan M. Lim, Samuel C. Gill, Michael K. Gilson, David Mobley

Version 1 posted 25 June 2020

607

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Theoretical and Computational Chemistry

Working Paper

Molecular Dynamics Simulations of Two-Step Process Enable Room-Temperature Synthesis of α-FAPbI3

Paramvir Ahlawat, Haizhou Lu, Amita Ummadisingu, Haiyang Niu, Michele Invernizzi, Shaik M. Zakeeruddin, Anders Hagfeldt, Michael Grätzel, Ursula Rothlisberger, Michele Parrinello

Version 1 posted 14 October 2020

1,402

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo

Gregory Ross, Ellery Russell, Yuqing Deng, Chao Lu, Edward Harder, Robert Abel, Lingle Wang

Version 1 posted 02 July 2020

1,153

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2

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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

1,346

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1

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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

615

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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

615

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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

1,589

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57 results in enhanced sampling in Keywords: enhanced sampling

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

Deep Learning for Variational Multi-Scale Molecular Modeling

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

Enhancing Water Sampling of Buried Binding Sites Using Nonequilibrium Candidate Monte Carlo

Molecular Dynamics Simulations of Two-Step Process Enable Room-Temperature Synthesis of α-FAPbI3

Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo

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

REVO: Resampling of Ensembles by Variation Optimization

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

Targeted Adversarial Learning Optimized Sampling

57 results in Keywords: enhanced sampling