Uncovering Differences in Hydration Free Energies and Structures for Model Compound Mimics of Charged Side Chains of Amino Acids

Design of intrinsically disordered proteins that undergo phase transitions with lower critical solution temperatures

(2021) Xiangze Zeng et al.   APL Materials

Arginine-Enriched Mixed-Charge Domains Provide Cohesion for Nuclear Speckle Condensation

(2020) Jamie A. Greig et al.   MOLECULAR CELL

Tunable multiphase dynamics of arginine and lysine liquid condensates

(2020) Rachel S. Fisher et al.   Nature Communications

Universal Nature of Collapsibility in the Context of Protein Folding and Evolution

(2019) D. Thirumalai et al.   TRENDS IN BIOCHEMICAL SCIENCES

Effective concentrations enforced by intrinsically disordered linkers are governed by polymer physics

(2019) Charlotte S. Sørensen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A Molecular Grammar Governing the Driving Forces for Phase Separation of Prion-like RNA Binding Proteins

(2018) Jie Wang et al.   CELL

Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator

(2018) Fang-Yu Lin et al.   Journal of Chemical Information and Modeling

Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and potassium hydration

(2018) Thomas S. Hofer et al.   JOURNAL OF CHEMICAL PHYSICS

Many-body effect determines the selectivity for Ca2+and Mg2+in proteins

(2018) Zhifeng Jing et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Single-Ion Thermodynamics from First Principles: Calculation of the Absolute Hydration Free Energy and Single-Electrode Potential of Aqueous Li+ Using ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations

(2018) Niko Prasetyo et al.   Journal of Chemical Theory and Computation

Tinker-OpenMM: Absolute and relative alchemical free energies using AMOEBA on GPUs

(2017) Matthew Harger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Free-Energy Calculations of Ionic Hydration Consistent with the Experimental Hydration Free Energy of the Proton

(2017) Haiyang Zhang et al.   Journal of Physical Chemistry Letters

Structural and hydrodynamic properties of an intrinsically disordered region of a germ cell-specific protein on phase separation

(2017) Jacob P. Brady et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Real single ion solvation free energies with quantum mechanical simulation

(2017) Timothy T. Duignan et al.   Chemical Science

Quantum chemical approach for condensed-phase thermochemistry (III): Accurate evaluation of proton hydration energy and standard hydrogen electrode potential

(2016) Atsushi Ishikawa et al.   CHEMICAL PHYSICS LETTERS

Erratum: Proton solvation in protic and aprotic solvents [J. Comput. Chem. 2015, 37, 1082-1091]

(2016) Emanuele Rossini et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Proton solvation in protic and aprotic solvents

(2016) Emanuele Rossini et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hydration Free Energies of Molecular Ions from Theory and Simulation

(2016) Maksim Misin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Revisiting the solvation enthalpies and free energies of the proton and electron in various solvents

(2016) Z. Marković et al.   Computational and Theoretical Chemistry

Relating sequence encoded information to form and function of intrinsically disordered proteins

(2015) Rahul K Das et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Phase Transition of a Disordered Nuage Protein Generates Environmentally Responsive Membraneless Organelles

(2015) Timothy J. Nott et al.   MOLECULAR CELL

Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale

(2015) Nathalia F. Carvalho et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Arginine: Its pKavalue revisited

(2015) Carolyn A. Fitch et al.   PROTEIN SCIENCE

The thermodynamics of proton hydration and the electrochemical surface potential of water

(2014) Travis P. Pollard et al.   JOURNAL OF CHEMICAL PHYSICS

Role of Deprotonation Free Energies in pKa Prediction and Molecule Ranking

(2014) M. S. Bodnarchuk et al.   Journal of Chemical Theory and Computation

The influence of water interfacial potentials on ion hydration in bulk water and near interfaces

(2013) Thomas L. Beck   CHEMICAL PHYSICS LETTERS

Solvation thermodynamics and heat capacity of polar and charged solutes in water

(2013) Felix Sedlmeier et al.   JOURNAL OF CHEMICAL PHYSICS

Correspondence between Cluster-Ion and Bulk Solution Thermodynamic Properties: On the Validity of the Cluster-Pair-Based Approximation

(2013) Lukas Vlcek et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Consistent scheme for computing standard hydrogen electrode and redox potentials

(2012) Toru Matsui et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Fundamental Thermochemical Properties of Amino Acids: Gas-Phase and Aqueous Acidities and Gas-Phase Heats of Formation

(2012) Michele L. Stover et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water

(2011) Maria M. Reif et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of the Solvation Free Energy of Neutral and Ionic Molecules in Diverse Solvents

(2010) Sehan Lee et al.   Journal of Chemical Information and Modeling

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field

(2010) Haibo Yu et al.   Journal of Chemical Theory and Computation

Multipole electrostatics in hydration free energy calculations

(2010) Yue Shi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accurate Proton Affinity and Gas-Phase Basicity Values for Molecules Important in Biocatalysis

(2010) Adam Moser et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular origin of the negative heat capacity of hydrophilic hydration

(2009) Masahiro Kinoshita et al.   JOURNAL OF CHEMICAL PHYSICS

Isothermal-isobaric molecular dynamics using stochastic velocity rescaling

(2009) Giovanni Bussi et al.   JOURNAL OF CHEMICAL PHYSICS

Characterizing hydrophobicity of interfaces by using cavity formation, solute binding, and water correlations

(2009) R. Godawat et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

On the origin of the electrostatic potential difference at a liquid-vacuum interface

(2008) Edward Harder et al.   JOURNAL OF CHEMICAL PHYSICS

Statistically optimal analysis of samples from multiple equilibrium states

(2008) Michael R. Shirts et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models

(2008) Vyacheslav S. Bryantsev et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Ionic Work Function and its Role in Estimating Absolute Electrode Potentials

(2008) W. Ronald Fawcett   LANGMUIR

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

Calculation of protein-ligand binding free energy by using a polarizable potential

(2008) D. Jiao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA