Showing results (1-10 of 10) with videos related to
Sort By:
Pageof 1
RSC Advances|May 2, 2022
Water structure in solution and crystal molecular dynamics simulations compared to protein crystal structuresOctav Caldararu, Majda Misini Ignjatović, Esko Oksanen, et al.Journal of Computational Chemistry|November 28, 2017
Can MM/GBSA calculations be sped up by system truncation?Majda Misini Ignjatović, Paulius Mikulskis, Pär Söderhjelm, et al.Journal of Computer-Aided Molecular Design|September 12, 2018
Binding free energies in the SAMPL6 octa-acid host-guest challenge calculated with MM and QM methodsOctav Caldararu, Martin A Olsson, Majda Misini Ignjatović, et al.ACS Physical Chemistry Au|May 31, 2022
Comparison of Grand Canonical and Conventional Molecular Dynamics Simulation Methods for Protein-Bound Water NetworksVilhelm Ekberg, Marley L Samways, Majda Misini Ignjatović, et al.Journal of Computer-Aided Molecular Design|August 28, 2016
Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulationsMajda Misini Ignjatović, Octav Caldararu, Geng Dong, et al.Organic & Biomolecular Chemistry|January 12, 2019
Substituted polyfluoroaryl interactions with an arginine side chain in galectin-3 are governed by steric-, desolvation and electronic conjugation effectsRohit Kumar, Kristoffer Peterson, Majda Misini Ignjatović, et al.Chemmedchem|June 28, 2019
Structure and Energetics of Ligand-Fluorine Interactions with Galectin-3 Backbone and Side-Chain Amides: Insight into Solvation Effects and Multipolar InteractionsRohit Kumar, Majda Misini Ignjatović, Kristoffer Peterson, et al.Journal of the American Chemical Society|January 9, 2019
Interplay between Conformational Entropy and Solvation Entropy in Protein-Ligand BindingMaria Luisa Verteramo, Olof Stenström, Majda Misini Ignjatović, et al.JACS Au|September 1, 2021
Entropy-Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3CJohan Wallerstein, Vilhelm Ekberg, Majda Misini Ignjatović, et al.Iscience|April 18, 2024
Interplay of halogen bonding and solvation in protein-ligand bindingMaria Luisa Verteramo, Majda Misini Ignjatović, Rohit Kumar, et al.Pageof 1