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The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design
Free accessSpringer Verlag | 2021| -
The critical role of QM/MM X-ray refinement and accurate tautomer/protomer determination in structure-based drug design
Free accessOnline Contents | 2020| -
A Critical Assessment of the Performance of Protein−Ligand Scoring Functions Based on NMR Chemical Shift Perturbations
American Chemical Society | 2007| -
Quantum mechanical/quantum mechanical methods. I. A divide and conquer strategy for solving the Schro¨dinger equation for large molecular systems using a composite density functional–semiempirical Hamiltonian
National licenceAmerican Institute of Physics | 2000| -
MovableType Software for Fast Free Energy-Based Virtual Screening: Protocol Development, Deployment, Validation, and Assessment
American Chemical Society | 2020| -
Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase B Inhibitors: Validating a New Tool for Guiding Drug Design
American Chemical Society | 2010| -
Computational alanine scanning with linear scaling semiempirical quantum mechanical methods
Online Contents | 2010|Contributors: Westerhoff, Lance M. -
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
Online Contents | 2000|Contributors: Westerhoff, Lance M. -
Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase B Inhibitors: Validating a New Tool for Guiding Drug Design
Online Contents | 2010|Contributors: Westerhoff, Lance M. -
11th German Conference on Chemoinformatics (GCC 2015)
Free accessFulda, Germany. 8–10 November 2015Springer Verlag | 2016|
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