Molecular Transfer Model for pH Effects on Intrinsically Disordered Proteins: Theory and Applications

Reversible pH-Responsive Coacervate Formation in Lipid Vesicles Activates Dormant Enzymatic Reactions

(2020) Celina Love et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

pH-Controlled Coacervate–Membrane Interactions within Liposomes

(2020) Mart G. F. Last et al.   ACS Nano

Titratable Martini model for constant pH simulations

(2020) Fabian Grünewald et al.   JOURNAL OF CHEMICAL PHYSICS

Sequence Effects on Size, Shape, and Structural Heterogeneity in Intrinsically Disordered Proteins

(2019) Upayan Baul et al.   JOURNAL OF PHYSICAL CHEMISTRY B

OPEP6: A New Constant-pH Molecular Dynamics Simulation Scheme with OPEP Coarse-Grained Force Field

(2019) Fernando Luís Barroso da Silva et al.   Journal of Chemical Theory and Computation

q-Canonical Monte Carlo Sampling for Modeling the Linkage Between Charge Regulation and Conformational Equilibria of Peptides

(2019) Martin J Fossat et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Maximum Entropy Optimized Force Field for Intrinsically Disordered Proteins

(2019) Andrew P. Latham et al.   Journal of Chemical Theory and Computation

Intermolecular Charge-Transfer Modulates Liquid–Liquid Phase Separation and Liquid-to-Solid Maturation of an Intrinsically Disordered pH-Responsive Domain

(2019) Priyanka Dogra et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Charge fluctuation effects on the shape of flexible polyampholytes with applications to intrinsically disordered proteins

(2018) Himadri S. Samanta et al.   JOURNAL OF CHEMICAL PHYSICS

Phase separation of a yeast prion protein promotes cellular fitness

(2018) Titus M. Franzmann et al.   SCIENCE

AWSEM-IDP: A Coarse-Grained Force Field for Intrinsically Disordered Proteins

(2018) Hao Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Protein pKa’s from Adaptive Landscape Flattening Instead of Constant-pH Simulations

(2018) Francesco Villa et al.   Journal of Chemical Theory and Computation

Constant-pH Molecular Dynamics Simulations for Large Biomolecular Systems

(2017) Brian K. Radak et al.   Journal of Chemical Theory and Computation

A pH-driven transition of the cytoplasm from a fluid- to a solid-like state promotes entry into dormancy

(2016) Matthias Christoph Munder et al.   eLife

Constant-pH Hybrid Nonequilibrium Molecular Dynamics–Monte Carlo Simulation Method

(2015) Yunjie Chen et al.   Journal of Chemical Theory and Computation

Molecular Origin of pH-Dependent Fibril Formation of a Functional Amyloid

(2014) Ryan P. McGlinchey et al.   CHEMBIOCHEM

Constant pH Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation

(2014) Jason M. Swails et al.   Journal of Chemical Theory and Computation

A pH-dependent coarse-grained model for peptides

(2013) Marta Enciso et al.   Soft Matter

The renaissance of mitochondrial pH

(2012) Jaime Santo-Domingo et al.   JOURNAL OF GENERAL PHYSIOLOGY

Theory of the Molecular Transfer Model for Proteins with Applications to the Folding of the src-SH3 Domain

(2012) Zhenxing Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effects of pH on Proteins: Predictions for Ensemble and Single-Molecule Pulling Experiments

(2011) Edward P. O’Brien et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

pH replica-exchange method based on discrete protonation states

(2011) Satoru G. Itoh et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Principles of protein folding - A perspective from simple exact models

(2010) Ken A. Dill et al.   PROTEIN SCIENCE

Effects of denaturants and osmolytes on proteins are accurately predicted by the molecular transfer model

(2008) E. P. O'Brien et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA