Publications by authors named "Lance M Westerhoff"

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Free Energy Calculations Using the Movable Type Method with Molecular Dynamics Driven Protein-Ligand Sampling.
Wenlang Liu, Zhenhao Liu, Hao Liu, Lance M Westerhoff, Zheng Zheng

J Chem Inf Model· November 2022

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The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design.
Oleg Y Borbulevych, Roger I Martin, Lance M Westerhoff

J Comput Aided Mol Des· April 2021

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MovableType Software for Fast Free Energy-Based Virtual Screening: Protocol Development, Deployment, Validation, and Assessment.
Zheng Zheng, Oleg Y Borbulevych, Hao Liu, Jianpeng Deng, Roger I Martin, Lance M Westerhoff

J Chem Inf Model· November 2020

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High-throughput quantum-mechanics/molecular-mechanics (ONIOM) macromolecular crystallographic refinement with PHENIX/DivCon: the impact of mixed Hamiltonian methods on ligand and protein structure.
Oleg Borbulevych, Roger I Martin, Lance M Westerhoff

Acta Crystallogr D Struct Biol· November 2018

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XModeScore: a novel method for accurate protonation/tautomer-state determination using quantum-mechanically driven macromolecular X-ray crystallographic refinement.
Oleg Borbulevych, Roger I Martin, Ian J Tickle, Lance M Westerhoff

Acta Crystallogr D Struct Biol· April 2016

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11th German Conference on Chemoinformatics (GCC 2015) : Fulda, Germany. 8-10 November 2015.
Uli Fechner, Chris de Graaf, Andrew E Torda, Stefan Güssregen, Andreas Evers, Lance M Westerhoff

J Cheminform· April 2016

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Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package.
Oleg Y Borbulevych, Joshua A Plumley, Roger I Martin, Kenneth M Merz, Lance M Westerhoff

Acta Crystallogr D Biol Crystallogr· May 2014

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Computational alanine scanning with linear scaling semiempirical quantum mechanical methods.
David J Diller, Christine Humblet, Xiaohua Zhang, Lance M Westerhoff

Proteins· August 2010

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Quantum mechanical pairwise decomposition analysis of protein kinase B inhibitors: validating a new tool for guiding drug design.
Xiaohua Zhang, Alan C Gibbs, Charles H Reynolds, Martin B Peters, Lance M Westerhoff

J Chem Inf Model· April 2010

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A critical assessment of the performance of protein-ligand scoring functions based on NMR chemical shift perturbations.
Bing Wang, Lance M Westerhoff, Kenneth M Merz

J Med Chem· October 2007

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The role of quantum mechanics in structure-based drug design.
Kaushik Raha, Martin B Peters, Bing Wang, Ning Yu, Andrew M Wollacott, Lance M Westerhoff

Drug Discov Today· September 2007

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Quantum mechanical description of the interactions between DNA and water.
Lance M Westerhoff, Kenneth M Merz

J Mol Graph Model· May 2006

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Pairwise decomposition of residue interaction energies using semiempirical quantum mechanical methods in studies of protein-ligand interaction.
Kaushik Raha, Arjan J van der Vaart, Kevin E Riley, Martin B Peters, Lance M Westerhoff

J Am Chem Soc· May 2005

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