Effective inclusion of electronic polarization improves the description of electrostatic interactions: The prosECCo75 biomolecular force field
prosECCo75 is an optimized force field effectively incorporating electronic polarization via
charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular …
charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular …
[HTML][HTML] Molecular dynamics simulations unveil the aggregation patterns and salting out of polyarginines at zwitterionic POPC bilayers in solutions of various ionic …
MTH Nguyen, M Vazdar - Computational and Structural Biotechnology …, 2024 - Elsevier
This study employs molecular dynamics (MD) simulations to investigate the adsorption and
aggregation behavior of simple polyarginine cell-penetrating peptides (CPPs), specifically …
aggregation behavior of simple polyarginine cell-penetrating peptides (CPPs), specifically …
AQcalc: A web server that identifies weak molecular interactions in protein structures
M Afshinpour, LA Smith, S Chakravarty - Protein Science, 2023 - Wiley Online Library
Weak molecular interactions play an important role in protein structure and function.
Computational tools that identify weak molecular interactions are, therefore, valuable for the …
Computational tools that identify weak molecular interactions are, therefore, valuable for the …
Molecular mechanism of anion permeation through aquaporin 6
Aquaporins (AQPs) are recognized as transmembrane water channels that facilitate
selective water permeation through their monomeric pores. Among the AQP family, AQP6 …
selective water permeation through their monomeric pores. Among the AQP family, AQP6 …
[HTML][HTML] Electronic Polarizability Tunes the Function of the Human Bestrophin 1 Cl⁻ Channel
Mechanisms of anion permeation within ion channels and nanopores remain poorly
understood. Recent cryo-electron microscopy structures of the human bestrophin 1 chloride …
understood. Recent cryo-electron microscopy structures of the human bestrophin 1 chloride …
Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field
C Tempra, R Nencini, D Biriukov - 2024 - dlib.hust.edu.vn
prosECCo75 is an optimized force field effectively incorporating electronic polarization via
charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular …
charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular …