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6 results in Keywords: GCMC

Theoretical and Computational Chemistry

Working Paper

Influence of Mg2+ Distribution on the Stability of Folded States of the Twister Ribozyme Revealed using Grand Canonical Monte Carlo and Generative Deep Learning Enhanced Sampling

Mert Sengul, Alexander MacKerell

Version 2 posted 15 February 2023

238

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Analytical Chemistry

Working Paper

Integrated Material and Process Evaluation of Metal-Organic Frameworks Database for Energy-efficient SF6/N2 Separation

Jaehoon Cha, Seongbin Ga, Seung-Joon LEE, Soomyung Nam, Youn-Sang Bae, Yongchul Chung

Version 3 posted 03 June 2021

821

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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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Citations

Theoretical and Computational Chemistry

Working Paper

Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium-Ion Batteries

Florian Fiesinger, Daniel Gaissmaier, Matthias van den Borg, Julian Bessner, Adri C. T. van Duin, Timo Jacob

Version 1 posted 15 September 2022

201

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Theoretical and Computational Chemistry

Working Paper

Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo

Oliver Melling, Marley Samways, Yunhui Ge, David Mobley, Jonathan Essex

Version 1 posted 30 May 2022

435

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Citations

Theoretical and Computational Chemistry

Working Paper

Modeling Ligand Binding Site Water Networks with Site-Identification by Ligand Competitive Saturation: Impact on Ligand Binding Orientations and Relative Binding Affinities

Anmol Kumar, Himanshu Goel, Wenbo Yu, Mingtian Zhao, Alexander D. MacKerell

Version 2 posted 09 September 2024

315

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6 results in GCMC in Keywords: GCMC

Influence of Mg2+ Distribution on the Stability of Folded States of the Twister Ribozyme Revealed using Grand Canonical Monte Carlo and Generative Deep Learning Enhanced Sampling

Integrated Material and Process Evaluation of Metal-Organic Frameworks Database for Energy-efficient SF6/N2 Separation

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

Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium-Ion Batteries

Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo

Modeling Ligand Binding Site Water Networks with Site-Identification by Ligand Competitive Saturation: Impact on Ligand Binding Orientations and Relative Binding Affinities

6 results in Keywords: GCMC