Results 1 to 10 of about 1,213,798 (272)

Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics

Nature Communications, 2023
The quantum properties of hydrogen atoms in zeolite-catalyzed reactions are generally neglected due to high computational costs. Here, the authors leverage machine learning to derive accurate quantum kinetics for proton transfer reactions in ...
Massimo Bocus, Ruben Goeminne, Aran Lamaire, Maarten Cools-Ceuppens, Toon Verstraelen, Veronique Van Speybroeck   +5 more
doaj   +1 more source

Machine learning potentials for metal-organic frameworks using an incremental learning approach

npj Computational Materials, 2023
Computational modeling of physical processes in metal-organic frameworks (MOFs) is highly challenging due to the presence of spatial heterogeneities and complex operating conditions which affect their behavior.
Sander Vandenhaute, Maarten Cools-Ceuppens, Simon DeKeyser, Toon Verstraelen, Veronique Van Speybroeck   +4 more
doaj   +1 more source

Catalytic activities of a highly efficient cocaine hydrolase for hydrolysis of biologically active cocaine metabolites norcocaine and benzoylecgonine

Scientific Reports, 2023
Cocaine is a widely abused, hepatotoxic drug without an FDA-approved pharmacotherapy specific for cocaine addiction or overdose. It is recognized as a promising therapeutic strategy to accelerate cocaine metabolism which can convert cocaine to ...
Linyue Shang, Zhenyu Jin, Huimei Wei, Shawn Park, Chang-Guo Zhan, Fang Zheng   +5 more
doaj   +1 more source

GloMPO (Globally Managed Parallel Optimization): a tool for expensive, black-box optimizations, application to ReaxFF reparameterizations

Journal of Cheminformatics, 2022
In this work we explore the properties which make many real-life global optimization problems extremely difficult to handle, and some of the common techniques used in literature to address them.
Michael Freitas Gustavo, Toon Verstraelen   +1 more
doaj   +1 more source

Exploring the phase stability in interpenetrated diamondoid covalent organic frameworks

Communications Chemistry, 2023
While stimuli-responsive metal-organic frameworks have been widely investigated, much less is understood about structural flexibility in their covalent counterparts.
Sander Borgmans, Sven M. J. Rogge, Juul S. De Vos, Pascal Van Der Voort, Veronique Van Speybroeck   +4 more
doaj   +1 more source

Analgesic effects of a highly selective mPGES-1 inhibitor

Scientific Reports, 2023
The growing opioid use and overdose crisis in the US is closely related to the abuse of pain medications. Particularly for postoperative pain (POP), ~ 310 million major surgeries are performed globally per year.
Madeline J. Stewart, Lauren M. Weaver, Kai Ding, Annet Kyomuhangi, Charles D. Loftin, Fang Zheng, Chang-Guo Zhan   +6 more
doaj   +1 more source

Modeling molecular hyperfine line emission [PDF]

, 2010
In this paper we discuss two approximate methods previously suggested for modeling hyperfine spectral line emission for molecules whose collisional transitions rates between hyperfine levels are unknown.
Caselli, Caselli, Daniel, Eric Keto, George Rybicki, Gerin, Guilloteau, Keto, Keto, Monteiro, Rybicki, Rybicki, Tafalla, Townes   +13 more
core   +1 more source

Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332

Journal of Enzyme Inhibition and Medicinal Chemistry, 2021
The chemical structure of PF-07321332, the first orally available Covid-19 clinical candidate, has recently been revealed by Pfizer. No information has been provided about the interaction pattern between PF-07321332 and its biomolecular counterpart, the ...
Matteo Pavan, Giovanni Bolcato, Davide Bassani, Mattia Sturlese, Stefano Moro   +4 more
doaj   +1 more source

Zeo-1, a computational data set of zeolite structures

Scientific Data, 2022
Measurement(s) potential energy Technology Type(s) Computational Chemistry Factor Type(s) Crystal structure, composition and topology Machine-accessible metadata file describing the reported data: https://doi.org/10.6084/m9.figshare ...
Leonid Komissarov, Toon Verstraelen
doaj   +1 more source

Investigation of Structural Dynamics of Enzymes and Protonation States of Substrates Using Computational Tools. [PDF]

, 2016
This review discusses the use of molecular modeling tools, together with existing experimental findings, to provide a complete atomic-level description of enzyme dynamics and function.
Chang, Chia-En A, Huang, Yu-Ming M, Mueller, Leonard J, You, Wanli   +3 more
core   +2 more sources