Drude polarizable force field for cation–π interactions of alkali and quaternary ammonium ions with aromatic amino acid side chains

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

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

Cation−π Interactions between Quaternary Ammonium Ions and Amino Acid Aromatic Groups in Aqueous Solution

(2018) Esam A. Orabi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modeling Protein S–Aromatic Motifs Reveals Their Structural and Redox Flexibility

(2018) Esam A. Orabi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Cation–π interactions in protein–ligand binding: theory and data-mining reveal different roles for lysine and arginine

(2018) Kiran Kumar et al.   Chemical Science

Predicting structural and energetic changes in Met–aromatic motifs on methionine oxidation to the sulfoxide and sulfone

(2018) Esam A. Orabi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modeling induction phenomena in amino acid cation–$$\pi $$π interactions

(2018) Chetan Raj Rupakheti et al.   THEORETICAL CHEMISTRY ACCOUNTS

Cationic Noncovalent Interactions: Energetics and Periodic Trends

(2016) M. T. Rodgers et al.   CHEMICAL REVIEWS

Sulfur-Aromatic Interactions: Modeling Cysteine and Methionine Binding to Tyrosinate and Histidinium Ions to Assess Their Influence on Protein Electron Transfer

(2016) Esam A. Orabi et al.   ISRAEL JOURNAL OF CHEMISTRY

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

Ammonium Transporters Achieve Charge Transfer by Fragmenting Their Substrate

(2012) Shihao Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Molecular modelling of cation–π interactions

(2012) Guillaume Lamoureux et al.   MOLECULAR SIMULATION

Cation−π and π–π Interactions in Aqueous Solution Studied Using Polarizable Potential Models

(2011) Esam A. Orabi et al.   Journal of Chemical Theory and Computation

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

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

Polarizable Intermolecular Potentials for Water and Benzene Interacting with Halide and Metal Ions

(2009) Fabien Archambault et al.   Journal of Chemical Theory and Computation

CHARMM: The biomolecular simulation program

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

Computing accurate potentials of mean force in electrolyte solutions with the generalized gradient-augmented harmonic Fourier beads method

(2008) Ilja V. Khavrutskii et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable empirical force field for nitrogen-containing heteroaromatic compounds based on the classical Drude oscillator

(2008) Pedro E. M. Lopes et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Induction effects in metal cation–benzene complexes

(2008) Ignacio Soteras et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS