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The Journal of Chemical Physics|March 24, 2026
How well do classical and multiscale QM/MM molecular dynamics simulations capture stereoelectronic effects? A comparative study on atropisomerismDomen Pregeljc, Sereina Riniker
The Journal of Physical Chemistry. B|June 6, 2025
Efficient Multistate Free-Energy Calculations with QM/MM Accuracy Using Replica-Exchange Enveloping Distribution SamplingDomen Pregeljc, Ramon J R Hügli, Sereina Riniker
Physical Chemistry Chemical Physics : PCCP|January 24, 2018
Why does the Y326I mutant of monoamine oxidase B decompose an endogenous amphetamine at a slower rate than the wild type enzyme? Reaction step elucidated by multiscale molecular simulationsDomen Pregeljc, Urška Jug, Janez Mavri, et al.
Scientific Reports|December 19, 2022
Brunner syndrome caused by point mutation explained by multiscale simulation of enzyme reactionAlja Prah, Domen Pregeljc, Jernej Stare, et al.
Computers in Biology and Medicine|August 23, 2023
Micro-pharmacokinetics of lidocaine and bupivacaine transfer across a myelinated nerve fiberVladimir Smrkolj, Domen Pregeljc, Hana Kavčič, et al.
Acta Chimica Slovenica|November 5, 2021
Local Anesthetics Transfer Across the Membrane: Reproducing Octanol-Water Partition Coefficients by Solvent Reaction Field MethodsHana Kavcic, Nejc Umek, Domen Pregeljc, et al.
Neurotoxicity Research|December 13, 2019
How Important Is the Use of Cocaine and Amphetamines in the Development of Parkinson Disease? A Computational StudyDomen Pregeljc, Diana Teodorescu-Perijoc, Robert Vianello, et al.
Biotechnology and Bioengineering|December 6, 2022
Increasing yield of in vitro transcription reaction with at-line high pressure liquid chromatography monitoringDomen Pregeljc, Janja Skok, Tina Vodopivec, et al.
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