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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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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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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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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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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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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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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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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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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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Chemistry

Working Paper

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

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

Version 1 posted 28 January 2019

766

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120 results in QM/MM in Keywords: QM/MM

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

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

120 results in Keywords: QM/MM