Lance M. Westerhoff

发表

11th German Conference on Chemoinformatics (GCC 2015)

Timothy Clark, Jonathan W. Essex, Peter Kolb, 2016, J. Cheminformatics.

Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase B Inhibitors: Validating a New Tool for Guiding Drug Design

Xiaohua Zhang, Lance M. Westerhoff, Alan C. Gibbs, 2010, J. Chem. Inf. Model..

Computational alanine scanning with linear scaling semiempirical quantum mechanical methods

Lance M. Westerhoff, C. Humblet, D. Diller, 2010, Proteins.

Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package.

Lance M. Westerhoff, Joshua A. Plumley, K. Merz, 2014, Acta crystallographica. Section D, Biological crystallography.

Quantum mechanical/quantum mechanical methods. I. A divide and conquer strategy for solving the Schrödinger equation for large molecular systems using a composite density functional–semiempirical Hamiltonian

Kenneth M. Merz, Lance M. Westerhoff, Valentin Gogonea, 2000 .

High-throughput quantum-mechanics/molecular-mechanics (ONIOM) macromolecular crystallographic refinement with PHENIX/DivCon: the impact of mixed Hamiltonian methods on ligand and protein structure

Lance M. Westerhoff, O. Borbulevych, Roger I. Martin, 2018, Acta crystallographica. Section D, Structural biology.

XModeScore: a novel method for accurate protonation/tautomer-state determination using quantum-mechanically driven macromolecular X-ray crystallographic refinement

Lance M. Westerhoff, I. Tickle, O. Borbulevych, 2016, Acta crystallographica. Section D, Structural biology.

Free Energy Calculations Using the Movable Type Method with Molecular Dynamics Driven Protein–Ligand Sampling

Lance M. Westerhoff, Zheng Zheng, Hao Liu, 2022, J. Chem. Inf. Model..

MovableType Software for Fast Free Energy-Based Virtual Screening: Protocol Development, Deployment, Validation, and Assessment

Zheng Zheng, Lance M. Westerhoff, Oleg Borbulevych, 2020, J. Chem. Inf. Model..

The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design

Lance M. Westerhoff, O. Borbulevych, R. I. Martin, 2020, Journal of Computer-Aided Molecular Design.

A critical assessment of the performance of protein-ligand scoring functions based on NMR chemical shift perturbations.

Lance M. Westerhoff, Kenneth M Merz, Lance M Westerhoff, 2007, Journal of medicinal chemistry.

The role of quantum mechanics in structure-based drug design.

Bing Wang, Lance M. Westerhoff, Kenneth M Merz, 2007, Drug discovery today.

Pairwise decomposition of residue interaction energies using semiempirical quantum mechanical methods in studies of protein-ligand interaction.

Kevin E. Riley, Lance M. Westerhoff, Kenneth M Merz, 2005, Journal of the American Chemical Society.

Quantum mechanical description of the interactions between DNA and water.

Lance M. Westerhoff, K. Merz, 2006, Journal of molecular graphics & modelling.

The role of quantum mechanics in structure-based drug design.

Lance M. Westerhoff, K. Merz, A. Wollacott, 2007, Drug discovery today.

Accurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement package.

Lance M. Westerhoff, Joshua A. Plumley, K. Merz, 2014, Acta crystallographica. Section D, Biological crystallography.

Incorporation of the quantum chemical package DivCon into the PHENIX suite

Lance M. Westerhoff, K. Merz, O. Borbulevych, 2011 .