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Chemistry

Working Paper

Multiscale machine learning prediction of infrared spectra of solvated molecules

Patrizia Mazzeo, Lorenzo Cupellini, Benedetta Mennucci

Version 1 posted 28 November 2025

206

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Chemistry

Working Paper

AMP-BMS/MM: A Multiscale Neural Network Potential for the Fast and Accurate Simulation of Protein Dynamics and Enzymatic Reactions

Moritz Thürlemann, Felix Pultar, Igor Gordiy, Enrico Ruijsenaars, Sereina Riniker

Version 1 posted 09 January 2026

1,243

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Chemistry

Working Paper

Biomolecular Multiscale Simulation (BMS25) Dataset to Train Neural Network Potentials for QM/MM Settings with Electrostatic Embedding

Moritz Thürlemann, Felix Pultar, Igor Gordiy, Sereina Riniker

Version 1 posted 15 December 2025

422

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Chemistry

Working Paper

How Well Do Classical and Multiscale QM/MM Molecular Dynamics Simulations Capture Stereoelectronic Eﬀects? A Comparative Study on Atropisomerism

Domen Pregeljc, Sereina Riniker

Version 1 posted 13 January 2026

85

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Chemistry

Working Paper

pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis

Melissa T. Manetsch, David W. Kastner, Yuriy Román-Leshkov, Heather J. Kulik

Version 1 posted 16 January 2026

135

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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

1,140

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Chemistry

Working Paper

Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

Peter Reinholdt, Erik Kjellgren, Casper Steinmann, Jógvan Magnus Haugaard Olsen

Version 1 posted 19 June 2019

671

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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

535

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Chemistry

Working Paper

Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase

Rimsha Mehmood, Heather Kulik

Version 1 posted 18 February 2020

1,064

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Chemistry

Working Paper

Combining Evolutionary Conservation and Quantum Topological Analyses to Determine QM Subsystems for Biomolecular QM/MM Simulations

Mark A. Hix, Emmett M. Leddin, G. Andres Cisneros

Version 2 posted 10 May 2021

1,169

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199 results in QM/MM in Keywords: QM/MM

Multiscale machine learning prediction of infrared spectra of solvated molecules

AMP-BMS/MM: A Multiscale Neural Network Potential for the Fast and Accurate Simulation of Protein Dynamics and Enzymatic Reactions

Biomolecular Multiscale Simulation (BMS25) Dataset to Train Neural Network Potentials for QM/MM Settings with Electrostatic Embedding

How Well Do Classical and Multiscale QM/MM Molecular Dynamics Simulations Capture Stereoelectronic Eﬀects? A Comparative Study on Atropisomerism

pyEF: A Python Framework for QM and QM/MM Atom-Wise Electric Field Analysis

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

Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments

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

Both Configuration and QM Region Size Matter: Zinc Stability in QM/MM Models of DNA Methyltransferase

Combining Evolutionary Conservation and Quantum Topological Analyses to Determine QM Subsystems for Biomolecular QM/MM Simulations

199 results in Keywords: QM/MM