Search

6 results in Keywords: Conformational ensemble

Theoretical and Computational Chemistry

Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network Based Implicit Solvent Model

Paul Katzberger, Lea M. Hauswirth, Antonia S. Kuhn, Gregory A. Landrum, Sereina Riniker

Version 1 posted 12 December 2024

137

Downloads

Theoretical and Computational Chemistry

Determination of Protein Structural Ensembles by Hybrid-Resolution SAXS Restrained Molecular Dynamics.

Cristina Paissoni, Alexander Jussupow, Carlo Camilloni

Version 2 posted 29 November 2019

886

Downloads

Theoretical and Computational Chemistry

Tidying up the conformational ensemble of a disordered peptide by computational prediction of spectroscopic fingerprints

Monika Michaelis, Lorenzo Cupellini, Carl Mensch, Carole C. Perry, Massimo Delle Piane, Lucio Colombi Ciacchi

Version 2 posted 09 August 2022

563

Downloads

Analytical Chemistry

Surveying the Conformational Landscape of α-Synuclein Using Native Crosslinking, Ion Mobility-Mass Spectrometry and Ensemble Modeling

Melanie Cheung See Kit, Ian Webb

Version 1 posted 17 July 2023

292

Downloads

Physical Chemistry

Description of conformational ensembles of disordered proteins by residue-local probabilities

Adolfo Bastida, José Zúñiga, Beatriz Miguel, Miguel A. Soler

Version 1 posted 20 October 2022

503

Downloads

Theoretical and Computational Chemistry

A Variant on the CREST iMTD Algorithm for Non-Covalent Clusters of Flexible Molecules

Nathanael J. King, Ian LeBlanc, Alex Brown

Version 3 posted 16 May 2024

580

Downloads