Search

Theoretical and Computational Chemistry

Working Paper

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

Cristina Paissoni, Alexander Jussupow, Carlo Camilloni

Version 2 posted 29 November 2019

912

Downloads

Theoretical and Computational Chemistry

Working Paper

Characterizing the conformational ensemble of PROTAC degraders in solutions via atomistic simulations

Shikshya Bhusal, Omar Valsson

Version 1 posted 30 January 2025

362

Downloads

Theoretical and Computational Chemistry

Working Paper

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

457

Downloads

Physical Chemistry

Working Paper

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

519

Downloads

Theoretical and Computational Chemistry

Working Paper

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

590

Downloads

Theoretical and Computational Chemistry

Working Paper

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

657

Downloads

Analytical Chemistry

Working Paper

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

335

Downloads

Refine Search

7 results in conformational ensemble in Keywords: conformational ensemble

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

Characterizing the conformational ensemble of PROTAC degraders in solutions via atomistic simulations

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

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

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

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

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

7 results in Keywords: conformational ensemble