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Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

Viacheslav Bolnykh, Jógvan Magnus Haugaard Olsen, Simone Meloni, Martin P. Bircher, Emiliano Ippoliti, Paolo Carloni, Ursula Rothlisberger

Version 1 posted 03 May 2019

864

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1

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Theoretical and Computational Chemistry

Working Paper

LICHEM 1.1: Recent Improvements and New Capabilities

Hatice Gökcan, Erik A. Vazquez-Montelongo, G. Andres Cisneros

Version 1 posted 09 January 2019

581

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Theoretical and Computational Chemistry

Working Paper

Azobenzene as a Photoregulator Covalently Attached to RNA: A Quantum Mechanics/Molecular Mechanics-Surface Hopping Dynamics Study

Padmabati Mondal, Giovanni Granucci, Dominique Rastädter, Maurizio Persico, Irene Burghardt

Version 1 posted 05 January 2018

773

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Theoretical and Computational Chemistry

Working Paper

Spectral Tuning of Chlorophylls in Proteins – Electrostatics vs. Ring Deformation

Yigal Lahav, Dror Noy, Igor Schapiro

Version 1 posted 29 May 2020

366

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1

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Biological and Medicinal Chemistry

Working Paper

Modeling the Interplay of Poor Inhibitor Binding and Efficient Formation of a Covalent Adduct upon the Interaction of ARS Compounds with KRASᴳ¹²ᶜ

Maria Khrenova, Anna M. Kulakova, Alexander Nemukhin

Version 1 posted 04 September 2019

757

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Theoretical and Computational Chemistry

Working Paper

The Role of the Active Site Tyrosine in the Mechanism of Lytic Polysaccharide Monooxygenase

Aina McEvoy, Joel Creutzberg, Raushan Kumar Singh, Morten J. Bjerrum, Erik Hedegård

Version 1 posted 18 March 2020

477

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Theoretical and Computational Chemistry

Working Paper

The Effect of Polarizable Environment on Two-Photon Absorption Cross Sections Characterized by the Equation-of-Motion Coupled-Cluster Singles and Doubles Method Combined with the Effective Fragment Potential Approach

Kaushik Nanda, Anna Krylov

Version 1 posted 05 September 2018

441

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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

402

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Biological and Medicinal Chemistry

Working Paper

The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: the Case of SyrB2/SyrB1

Rimsha Mehmood, Helena W. Qi, Adam H. Steeves, Heather Kulik

Version 1 posted 22 October 2018

704

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2

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Theoretical and Computational Chemistry

Working Paper

Structural and Electronic Analysis of the Octarepeat Region of Prion Protein with Four Cu(II) by Polarizable MD and QM/MM Simulations

Jorge Nochebuena, Liliana Quintanar, Alberto Vela, G. Andrés Cisneros

Version 1 posted 25 June 2021

262

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120 results in qm/mm in Keywords: qm/mm

Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC

LICHEM 1.1: Recent Improvements and New Capabilities

Azobenzene as a Photoregulator Covalently Attached to RNA: A Quantum Mechanics/Molecular Mechanics-Surface Hopping Dynamics Study

Spectral Tuning of Chlorophylls in Proteins – Electrostatics vs. Ring Deformation

Modeling the Interplay of Poor Inhibitor Binding and Efficient Formation of a Covalent Adduct upon the Interaction of ARS Compounds with KRASᴳ¹²ᶜ

The Role of the Active Site Tyrosine in the Mechanism of Lytic Polysaccharide Monooxygenase

The Effect of Polarizable Environment on Two-Photon Absorption Cross Sections Characterized by the Equation-of-Motion Coupled-Cluster Singles and Doubles Method Combined with the Effective Fragment Potential Approach

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

The Protein’s Role in Substrate Positioning and Reactivity for Biosynthetic Enzyme Complexes: the Case of SyrB2/SyrB1

Structural and Electronic Analysis of the Octarepeat Region of Prion Protein with Four Cu(II) by Polarizable MD and QM/MM Simulations

120 results in Keywords: qm/mm