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Accelerating atomistic simulations of proteins using multiscale enhanced sampling with independent tempering

scientific article published on 10 December 2020

Accelerating the Generalized Born with Molecular Volume and Solvent Accessible Surface Area Implicit Solvent Model Using Graphics Processing Units

scientific article published on 24 December 2019

Amyloid assembly is dominated by misregistered kinetic traps on an unbiased energy landscape

scientific article published on 28 April 2020

An inner activation gate controls TMEM16F phospholipid scrambling

artículo científico publicado en 2019

Aromatic interactions with membrane modulate human BK channel activation

artículo científico publicado en 2020

Atomistic Peptide Folding Simulations Reveal Interplay of Entropy and Long-Range Interactions in Folding Cooperativity

artículo científico publicado en 2018

Different Anomeric Sugar Bound States of Maltose Binding Protein Resolved by a Cytolysin A Nanopore Tweezer

artículo científico publicado en 2020

Efficacy of independence sampling in replica exchange simulations of ordered and disordered proteins

artículo científico publicado en 2017

Enhanced Sampling of Intrinsic Structural Heterogeneity of the BH3-Only Protein Binding Interface of Bcl-xL.

artículo científico publicado en 2017

Hydrophobic dewetting in gating and regulation of transmembrane protein ion channels

scientific article published on 01 September 2020

Hydrophobic gating in BK channels

artículo científico publicado en 2018

Modulation of Amyloid-β42 Conformation by Small Molecules Through Nonspecific Binding

scientific article published on 04 September 2019

Molecular basis of PIP2-dependent regulation of the Ca2+-activated chloride channel TMEM16A

scientific article published on 21 August 2019

Optimization of the GBMV2 implicit solvent force field for accurate simulation of protein conformational equilibria.

artículo científico publicado en 2017

Physics-based modeling provides predictive understanding of selectively promiscuous substrate binding by Hsp70 chaperones

artículo científico publicado en 2021

Publisher Correction: Hydrophobic gating in BK channels

artículo científico publicado en 2020

Residual Structures and Transient Long-Range Interactions of p53 Transactivation Domain: Assessment of Explicit Solvent Protein Force Fields

scientific article published on 10 July 2019

Targeting Intrinsically Disordered Proteins through Dynamic Interactions

scientific article published on 11 May 2020

The Levinthal Problem in Amyloid Aggregation: Sampling of a Flat Reaction Space.

artículo científico publicado en 2017

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