C&EN

MACE-OFF: Short-Range Transferable Machine Learning Force Fields for Organic Molecules

Engineering Laboratory, University of Cambridge, Cambridge CB2 1PZ, U.K. Department of Physics and Astronomy, University College, London WC1E 6BT, U.K. Yusuf Hamied Department of Chemistry, University ...
C&EN

Systematic Approach to Parametrization of Disaccharides for the Martini 3 Coarse-Grained Force Field

Laboratoire de Biologie et Modélisation de la Cellule, CNRS, UMR 5239, Inserm, U1293, Université Claude Bernard Lyon 1, Ecole Normale Supérieure de Lyon, 46 Allée d’Italie, 69364 Lyon, France Centre ...
ahajournals.org

Pulsed Field Ablation Index–Guided Ablation for Lesion Formation: Impact of Contact Force and Number of Applications in the Ventricular Model

The effect of contact force (CF) on lesion formation is not clear during pulsed field ablation (PFA). The aim of this study was to evaluate the impact of CF, PFA, and their interplay through the PFA ...
ahajournals.org

Effects of Contact Force on Lesion Size During Pulsed Field Catheter Ablation: Histochemical Characterization of Ventricular Lesion Boundaries

Effects of contact force (CF) on lesion formation during pulsed field ablation (PFA) have not been well validated. The purpose of this study was to determine the relationship between average CF and ...
Frontiers

RNA-protein complexes and force field polarizability

1 Faculty of Pharmacy, Jagiellonian University in Krakow, Kraków, Poland 2 School of Pharmacy, Faculty of Health Sciences, University of Eastern Finland, Kuopio, Finland Molecular dynamic (MD) ...
Frontiers

Molecular dynamics simulations of the adsorption of an intrinsically disordered protein: Force field and water model evaluation in comparison with experiments

This study investigates possible structural changes of an intrinsically disordered protein (IDP) when it adsorbs to a solid surface. Experiments on IDPs primarily result in ensemble averages due to ...