In silico identification of genetic mutations conferring resistance to acetohydroxyacid synthase inhibitors: A case study of Kochia scoparia

Combating mutations in genetic disease and drug resistance: understanding molecular mechanisms to guide drug design

(2017) Amanda T.S. Albanaz et al.   Expert Opinion on Drug Discovery

Exploring the Drug Resistance of HCV Protease

(2017) Garima Jindal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Acetohydroxyacid synthases: evolution, structure, and function

(2016) Yadi Liu et al.   APPLIED MICROBIOLOGY AND BIOTECHNOLOGY

Ligand-Binding Affinity Estimates Supported by Quantum-Mechanical Methods

(2016) Ulf Ryde et al.   CHEMICAL REVIEWS

Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

(2016) Anders S. Christensen et al.   CHEMICAL REVIEWS

Computational Study of Anticancer Drug Resistance Caused by 10 Topisomerase I Mutations, Including 7 Camptothecin Analogs and Lucanthone

(2016) Kelly Mulholland et al.   Journal of Chemical Information and Modeling

Computational Prediction of HIV-1 Resistance to Protease Inhibitors

(2016) Ali Hosseini et al.   Journal of Chemical Information and Modeling

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

(2015) Samuel Genheden et al.   Expert Opinion on Drug Discovery

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

DOCK 6: Impact of new features and current docking performance

(2015) William J. Allen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Statistical analysis of EGFR structures’ performance in virtual screening

(2015) Yan Li et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Computational analysis of mutated AHAS in response to sulfonylurea herbicides

(2015) M Choe et al.   WEED RESEARCH

Molecular Basis of Evolved Resistance to Glyphosate and Acetolactate Synthase-Inhibitor Herbicides in Kochia (Kochia scoparia) Accessions from Montana

(2015) Vipan Kumar et al.   WEED SCIENCE

Enhanced semiempirical QM methods for biomolecular interactions

(2015) Nusret Duygu Yilmazer et al.   Computational and Structural Biotechnology Journal

Protein design algorithms predict viable resistance to an experimental antifolate

(2015) Stephanie M. Reeve et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Low-Cost Quantum Chemical Methods for Noncovalent Interactions

(2014) Jan Gerit Brandenburg et al.   Journal of Physical Chemistry Letters

Molecular mechanisms of antibiotic resistance

(2014) Jessica M. A. Blair et al.   NATURE REVIEWS MICROBIOLOGY

A Contribution to the Drug Resistance Mechanism of Darunavir, Amprenavir, Indinavir, and Saquinavir Complexes with HIV-1 Protease Due to Flap Mutation I50V: A Systematic MM–PBSA and Thermodynamic Integration Study

(2013) Georgios Leonis et al.   Journal of Chemical Information and Modeling

Accurate Calculation of Mutational Effects on the Thermodynamics of Inhibitor Binding to p38α MAP Kinase: A Combined Computational and Experimental Study

(2013) Shun Zhu et al.   Journal of Chemical Theory and Computation

Biomacromolecular 3D-QSAR to Decipher Molecular Herbicide Resistance in Acetohydroxyacid Synthases

(2013) Yinwu He et al.   Molecular Informatics

Resistance to AHAS inhibitor herbicides: current understanding

(2013) Qin Yu et al.   PEST MANAGEMENT SCIENCE

Deciphering the evolution of herbicide resistance in weeds

(2013) Christophe Délye et al.   TRENDS IN GENETICS

Glyphosate- and Acetolactate Synthase Inhibitor–Resistant Kochia (Kochia scoparia) in Western Canada

(2013) Hugh J. Beckie et al.   WEED SCIENCE

Growth Characterization of Kochia (Kochia scoparia) with Substitutions at Pro197 or Trp574 Conferring Resistance to Acetolactate Synthase–Inhibiting Herbicides

(2013) Anne Légère et al.   WEED SCIENCE

Efficient a Priori Identification of Drug Resistant Mutations Using Dead-End Elimination and MM-PBSA.

(2012) Maria Safi et al.   Journal of Chemical Information and Modeling

Energetics of Mutation-Induced Changes in Potency of Lersivirine against HIV-1 Reverse Transcriptase

(2012) Parimal Kar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

The Evolution of Catalytic Function in the HIV-1 Protease

(2011) Manoj Kumar Singh et al.   JOURNAL OF MOLECULAR BIOLOGY

Single nucleotide mutation in the barley acetohydroxy acid synthase (AHAS) gene confers resistance to imidazolinone herbicides

(2011) H. Lee et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Occurrence and Molecular Characterization of Acetolactate Synthase (ALS) Inhibitor–Resistant Kochia (Kochia scoparia) in Western Canada

(2011) Hugh J. Beckie et al.   WEED TECHNOLOGY

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields

(2010) Martin Korth   Journal of Chemical Theory and Computation

Computational Mutation Scanning and Drug Resistance Mechanisms of HIV-1 Protease Inhibitors

(2010) Ge-Fei Hao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure and mechanism of inhibition of plant acetohydroxyacid synthase

(2008) Ronald G. Duggleby et al.   PLANT PHYSIOLOGY AND BIOCHEMISTRY

Acetolactate Synthase Target-Site Mutations and Single Nucleotide Polymorphism Genotyping in ALS-Resistant Kochia (Kochia scoparia)

(2008) Suzanne I. Warwick et al.   WEED SCIENCE

The implementation of a fast and accurate QM/MM potential method in Amber

(2007) Ross C. Walker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY