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Biological and Medicinal Chemistry

Working Paper

A Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases

Zhongyue Yang, Fang Liu, Adam H. Steeves, Heather Kulik

Version 1 posted 31 May 2019

564

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Theoretical and Computational Chemistry

Working Paper

Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang

Bella Grigorenko, Igor Polyakov, Anna I. Krylov, Alexander Nemukhin

Version 1 posted 26 July 2019

543

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Theoretical and Computational Chemistry

Working Paper

Computational Modeling Predicts the Stability of Both Pd+ and Pd2+ Ion-Exchanged into H-CHA

Jeroen Van der Mynsbrugge, Martin Head-Gordon, Alexis T. Bell

Version 1 posted 16 November 2020

603

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Theoretical and Computational Chemistry

Working Paper

Structural Factors Determining the Absorption Spectrum of Channelrhodopsins: A Case Study of the Chimera C1C2

Suliman Adam, Christian Wiebeler, Igor Schapiro

Version 1 posted 01 June 2020

485

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Theoretical and Computational Chemistry

Working Paper

Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite

Prasanth Babu Ganta, Oliver Kühn, Ashour A. Ahmed

Version 1 posted 16 November 2020

393

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Theoretical and Computational Chemistry

Working Paper

Calculation of Higher Protonation States and of a New Resting State for Vanadium Chloroperoxidase Using QM/MM, with an Atom-in-Molecules Analysis

Gregory Anderson, Raghu Nath Behera, Ravi V. Gomatam

Version 2 posted 07 January 2020

1,004

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Biological and Medicinal Chemistry

Working Paper

The Dual Role of Histidine as General Base and Recruiter of a Third Metal Ion in HIV-1 RNase H

Simon L. Dürr, Olga Bohuszewicz, Reynier Suardiaz, Pablo G. Jambrina, Christine Peter, Yihan Shao, Edina Rosta

Version 1 posted 13 June 2019

797

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2

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Physical Chemistry

Working Paper

Accelerated Computation of Free Energy Profile at Ab Initio QM/MM Accuracy via a Semi-Empirical Reference-Potential. III. Gaussian Smoothing on Density-of-States

Wenxin Hu, Pengfei Li, Jia-Ning Wang, Yuanfei Xue, Yan Mo, Jun Zheng, Xiaoliang Pan, Yihan Shao, Ye Mei

Version 1 posted 29 July 2020

358

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Theoretical and Computational Chemistry

Working Paper

Atom Condensed Fukui Function for Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide

Javier Oller, David A. Sáez, Esteban Vöhringer-Martinez

Version 2 posted 23 September 2019

1,458

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Biological and Medicinal Chemistry

Working Paper

Mechanisms of ATP to cAMP Conversion Catalyzed by the Mammalian Adenylyl Cyclase: A Role of Magnesium Coordination Shells and Proton Wires

Bella Grigorenko, Igor Polyakov, Alexander Nemukhin

Version 1 posted 12 August 2019

987

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Refine Search

172 results in qm/mm in Keywords: qm/mm

A Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases

Computational Modeling Reveals the Mechanism of Fluorescent State Recovery in the Reversibly Photoswitchable Protein Dreiklang

Computational Modeling Predicts the Stability of Both Pd+ and Pd2+ Ion-Exchanged into H-CHA

Structural Factors Determining the Absorption Spectrum of Channelrhodopsins: A Case Study of the Chimera C1C2

Ab Initio Molecular Dynamics Simulations of the Interaction between Organic Phosphates and Goethite

Calculation of Higher Protonation States and of a New Resting State for Vanadium Chloroperoxidase Using QM/MM, with an Atom-in-Molecules Analysis

The Dual Role of Histidine as General Base and Recruiter of a Third Metal Ion in HIV-1 RNase H

Accelerated Computation of Free Energy Profile at Ab Initio QM/MM Accuracy via a Semi-Empirical Reference-Potential. III. Gaussian Smoothing on Density-of-States

Atom Condensed Fukui Function for Condensed Phases and Biological Systems and Its Application to Enzymatic Fixation of Carbon Dioxide

Mechanisms of ATP to cAMP Conversion Catalyzed by the Mammalian Adenylyl Cyclase: A Role of Magnesium Coordination Shells and Proton Wires

172 results in Keywords: qm/mm