Exploring Strong Interactions in Proteins with Quantum Chemistry and Examples of Their Applications in Drug Design

Salt-Bridge Energetics in Halophilic Proteins

(2014) Arnab Nayek et al.   PLoS One

The multiple roles of histidine in protein interactions

(2013) Si-Ming Liao et al.   Chemistry Central Journal

Unusual architecture of the p7 channel from hepatitis C virus

(2013) Bo OuYang et al.   NATURE

Role of Key Salt Bridges in Thermostability of G. thermodenitrificans EstGtA2: Distinctive Patterns within the New Bacterial Lipolytic Enzyme Family XV

(2013) David M. Charbonneau et al.   PLoS One

Protein recognition and selection through conformational and mutually induced fit

(2013) Q. Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Optimized signal peptides for the development of high expressing CHO cell lines

(2012) Lars Kober et al.   BIOTECHNOLOGY AND BIOENGINEERING

Structure-Based and Multiple Potential Three-Dimensional Quantitative Structure–Activity Relationship (SB-MP-3D-QSAR) for Inhibitor Design

(2012) Qi-Shi Du et al.   Journal of Chemical Information and Modeling

Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: Dispersion, induction, and basis set superposition error

(2012) Dipankar Roy et al.   JOURNAL OF CHEMICAL PHYSICS

Erratum to: Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls

(2012) Pedro J. Silva et al.   THEORETICAL CHEMISTRY ACCOUNTS

Importance of Electrostatic Interactions in the Association of Intrinsically Disordered Histone Chaperone Chz1 and Histone H2A.Z-H2B

(2012) Xiakun Chu et al.   PLoS Computational Biology

Resistance mutations define specific antiviral effects for inhibitors of the hepatitis C virus p7 ion channel

(2011) Toshana L. Foster et al.   HEPATOLOGY

Empirical formulation and parameterization of cation-π interactions for protein modeling

(2011) Qi-Shi Du et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Energies and physicochemical properties of cation–π interactions in biological structures

(2011) Qi-Shi Du et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Free Energy Calculations on the Two Drug Binding Sites in the M2 Proton Channel

(2011) Ruo-Xu Gu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Stabilizing Salt-Bridge Enhances Protein Thermostability by Reducing the Heat Capacity Change of Unfolding

(2011) Chi-Ho Chan et al.   PLoS One

Influenza M2 proton channels

(2010) Rafal M. Pielak et al.   BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES

Theoretical Studies of Salt-Bridge Formation by Amino Acid Side Chains in Low and Medium Polarity Environments

(2010) Peter I. Nagy et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Peptide Inhibitors Targeting Protein Kinases

(2009) Hagit Eldar-Finkelman et al.   CURRENT PHARMACEUTICAL DESIGN

Potential Energy Curves for Cation−π Interactions: Off-Axis Configurations Are Also Attractive

(2009) Michael S. Marshall et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Determinants of Hepatitis C Virus p7 Ion Channel Function and Drug Sensitivity Identified In Vitro

(2009) C. StGelais et al.   JOURNAL OF VIROLOGY

Nicotine binding to brain receptors requires a strong cation–π interaction

(2009) Xinan Xiu et al.   NATURE

The role of DNA shape in protein–DNA recognition

(2009) Remo Rohs et al.   NATURE

Characterization and Prediction of Protein Interfaces to Infer Protein-Protein Interaction Networks

(2008) Ozlem Keskin et al.   CURRENT PHARMACEUTICAL BIOTECHNOLOGY

Structure and mechanism of the M2 proton channel of influenza A virus

(2008) Jason R. Schnell et al.   NATURE

Structural basis for the function and inhibition of an influenza virus proton channel

(2008) Amanda L. Stouffer et al.   NATURE

The open-close mechanism of M2 channel protein in influenza A virus: A computational study on the hydrogen bonds and cation-π interactions among His37 and Trp41

(2008) JiaGao Cheng et al.   Science in China. Series B, Chemistry