Lance M. Westerhoff

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

Valentin Gogonea, Lance M. Westerhoff, Kenneth M. Merz · The Journal of Chemical Physics · 2000 · 76 citations

Natural Sciences, Chemistry, Physics +17

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

Oleg Y. Borbulevych, Joshua A. Plumley, Roger I. Martin et al. · Acta Crystallographica Section D Biological Crystallography · 2014 · 53 citations · Full text

Life Sciences, Biophysics, Computational Chemistry +14

Pairwise Decomposition of Residue Interaction Energies Using Semiempirical Quantum Mechanical Methods in Studies of Protein−Ligand Interaction

Kaushik Raha, Arjan van der Vaart, Kevin E. Riley et al. · Journal of the American Chemical Society · 2005 · 44 citations

Life Sciences, Biochemistry, Chemistry +17

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 · Journal of Medicinal Chemistry · 2007 · 34 citations · Full text

Pharmacy, Medicinal Chemistry, Computational Chemistry +16

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

Oleg Y. Borbulevych, Roger I. Martin, Lance M. Westerhoff · Acta Crystallographica Section D Structural Biology · 2018 · 27 citations · Full text

Pharmacy, Biophysics, Medicinal Chemistry +16