Elucidating factors important for monovalent cation selectivity in enzymes: E. coli β-galactosidase as a model

Representation of Ion–Protein Interactions Using the Drude Polarizable Force-Field

(2015) Hui Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ion Selectivity Strategies of Sodium Channel Selectivity Filters

(2014) Todor Dudev et al.   ACCOUNTS OF CHEMICAL RESEARCH

Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems

(2014) Maximilian Kubillus et al.   Journal of Chemical Theory and Computation

Competition among Metal Ions for Protein Binding Sites: Determinants of Metal Ion Selectivity in Proteins

(2013) Todor Dudev et al.   CHEMICAL REVIEWS

Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator

(2013) Pedro E. M. Lopes et al.   Journal of Chemical Theory and Computation

Relative Free Energies for Hydration of Monovalent Ions from QM and QM/MM Simulations

(2013) Bogdan Lev et al.   Journal of Chemical Theory and Computation

Catalysis of Na+ permeation in the bacterial sodium channel NaVAb

(2013) N. Chakrabarti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

An Entropic Mechanism of Generating Selective Ion Binding in Macromolecules

(2013) Michael Thomas et al.   PLoS Computational Biology

Parametrization and Benchmark of DFTB3 for Organic Molecules

(2012) Michael Gaus et al.   Journal of Chemical Theory and Computation

Role of protein matrix rigidity and local polarization effects in the monovalent cation selectivity of crystallographic sites in the Na-coupled aspartate transporter GltPh

(2012) Bogdan Lev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Analyzing the components of the free-energy landscape in a calcium selective ion channel by Widom's particle insertion method

(2011) Dezső Boda et al.   JOURNAL OF CHEMICAL PHYSICS

Ion selectivity in channels and transporters

(2011) Benoît Roux et al.   JOURNAL OF GENERAL PHYSIOLOGY

Probing the Thermodynamics of Competitive Ion Binding Using Minimum Energy Structures

(2011) David M. Rogers et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mechanism of Ion Permeation and Selectivity in a Voltage Gated Sodium Channel

(2011) Ben Corry et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Redesigning allosteric activation in an enzyme

(2011) S. Rana et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

On the selective ion binding hypothesis for potassium channels

(2011) I. Kim et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Features and development ofCoot

(2010) P. Emsley et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

PHENIX: a comprehensive Python-based system for macromolecular structure solution

(2010) Paul D. Adams et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Coenzyme B12-Dependent Diol Dehydratase Is a Potassium Ion-Requiring Calcium Metalloenzyme: Evidence That the Substrate-Coordinated Metal Ion Is Calcium

(2010) Tetsuo Toraya et al.   BIOCHEMISTRY

Selective Complexation of K+and Na+in Simple Polarizable Ion-Ligating Systems

(2010) David L. Bostick et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Two mechanisms of ion selectivity in protein binding sites

(2010) H. Yu et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Protein structure and ionic selectivity in calcium channels: Selectivity filter size, not shape, matters

(2009) Attila Malasics et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Ion Selectivity in the KcsA Potassium Channel from the Perspective of the Ion Binding Site

(2009) Purushottam D. Dixit et al.   BIOPHYSICAL JOURNAL

K+/Na+ Selectivity in Toy Cation Binding Site Models Is Determined by the ‘Host’

(2009) David L. Bostick et al.   BIOPHYSICAL JOURNAL

Ion selectivity from local configurations of ligands in solutions and ion channels

(2009) D. Asthagiri et al.   CHEMICAL PHYSICS LETTERS

Recent advances refining galactooligosaccharide production from lactose

(2009) Aaron Gosling et al.   FOOD CHEMISTRY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hydration Number, Topological Control, and Ion Selectivity

(2009) Haibo Yu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

What is the Identity of the Metal Ions in the Active Sites of Coenzyme B12-Dependent Diol Dehydratase? A Computational Mutation Analysis

(2009) Takashi Kamachi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Studies of Glu-416 Variants of β-Galactosidase (E. coli) Show that the Active Site Mg2+ is Not Important for Structure and Indicate that the Main Role of Mg2+ is to Mediate Optimization of Active Site Chemistry

(2009) Summie Lo et al.   PROTEIN JOURNAL

Using the isotropic periodic sum method to calculate long-range interactions of heterogeneous systems

(2008) Xiongwu Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Control of Ion Selectivity in LeuT: Two Na+ Binding Sites with Two Different Mechanisms

(2008) Sergei Y. Noskov et al.   JOURNAL OF MOLECULAR BIOLOGY

Structural analysis of ion selectivity in the NaK channel

(2008) Amer Alam et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY