Unraveling individual host–guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding

Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework

(2019) Ahmet Altun et al.   Journal of Chemical Theory and Computation

Deep learning for molecular generation

(2019) Youjun Xu et al.   Future Medicinal Chemistry

Applications of machine learning in drug discovery and development

(2019) Jessica Vamathevan et al.   NATURE REVIEWS DRUG DISCOVERY

Energy Decomposition Analysis of Protein-Ligand Interactions Using Molecules-in-Molecules Fragmentation-Based Method

(2019) Bishnu Thapa et al.   Journal of Chemical Information and Modeling

HFLD: A Nonempirical London Dispersion-Corrected Hartree–Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems

(2019) Ahmet Altun et al.   Journal of Chemical Theory and Computation

Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster Theory

(2018) Giovanni Bistoni et al.   Journal of Chemical Theory and Computation

Combined effects of mutations in loop C and the loop D-E-G triangle on neonicotinoid interactions with Drosophila Dα1/chicken β2 hybrid nAChRs

(2018) Mai Hikida et al.   PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY

Conformations and binding properties of Thiametoxam and Clothianidin neonicotinoid insecticides to nicotinic acetylcholine receptors: the contribution of sigma-hole interactions

(2018) Zakaria Alamiddine et al.   CHEMPHYSCHEM

The future of drug development: the paradigm shift towards systems therapeutics

(2018) Meindert Danhof et al.   DRUG DISCOVERY TODAY

Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study

(2018) Ahmet Altun et al.   Journal of Chemical Theory and Computation

The R81T mutation in the nicotinic acetylcholine receptor of Aphis gossypii is associated with neonicotinoid insecticide resistance with differential effects for cyano- and nitro-substituted neonicotinoids

(2017) Koichi Hirata et al.   PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY

Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods

(2016) Ulf Ryde et al.   CHEMICAL REVIEWS

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

(2016) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework

(2016) Wolfgang B. Schneider et al.   Journal of Chemical Theory and Computation

X-ray structure of the human α4β2 nicotinic receptor

(2016) Claudio L. Morales-Perez et al.   NATURE

Molecular modeling of sulfoxaflor and neonicotinoid binding in insect nicotinic acetylcholine receptors: impact of theMyzus β1 R81T mutation

(2016) Nick X Wang et al.   PEST MANAGEMENT SCIENCE

Insight into the Binding Mode of Agonists of the Nicotinic Acetylcholine Receptor from Calculated Electron Densities

(2015) Michael E. Beck et al.   CHEMPHYSCHEM

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

(2015) Edward Harder et al.   Journal of Chemical Theory and Computation

Imidacloprid and thiacloprid neonicotinoids bind more favourably to cockroach than to honeybee α6 nicotinic acetylcholine receptor: Insights from computational studies

(2015) Balaji Selvam et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

(2015) Lingle Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modeling biophysical and biological properties from the characteristics of the molecular electron density, electron localization and delocalization matrices, and the electrostatic potential

(2014) Chérif F. Matta   JOURNAL OF COMPUTATIONAL CHEMISTRY

Nicotinic Acetylcholine Receptor Agonists: A Milestone for Modern Crop Protection

(2013) Peter Jeschke et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The application of quantum mechanics in structure-based drug design

(2013) Daniel Mucs et al.   Expert Opinion on Drug Discovery

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Corrected small basis set Hartree-Fock method for large systems

(2013) Rebecca Sure et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

The quantum chemical cluster approach for modeling enzyme reactions

(2011) Per E.M. Siegbahn et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum chemical studies of C–H activation reactions by high-valent nonheme iron centers

(2009) Shengfa Ye et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Binding of Small-Molecule Ligands to Proteins: “What You See” Is Not Always “What You Get”

(2009) David L. Mobley et al.   STRUCTURE

Crystal structures of Lymnaea stagnalis AChBP in complex with neonicotinoid insecticides imidacloprid and clothianidin

(2008) Makoto Ihara et al.   INVERTEBRATE NEUROSCIENCE

Atomic interactions of neonicotinoid agonists with AChBP: Molecular recognition of the distinctive electronegative pharmacophore

(2008) T. T. Talley et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA