Bing Wang
University of Florida
16 Papers
53 Citations
Bing Wang is an academic researcher from University of Florida. The author has contributed to research in topics: Chemical shift & Chemistry. The author has an hindex of 13, co-authored 16 publications. Previous affiliations of Bing Wang include Pennsylvania State University.
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Papers
Structural Survey of Zinc Containing Proteins and the Development of the Zinc AMBER Force Field (ZAFF)
TL;DR: MCPB (Metal Center Parameter Builder), which allows one, to conveniently and rapidly incorporate metal ions using the bonded plus electrostatics model into the AMBER Force Field (FF), was used to develop a Zinc FF, ZAFF, which is compatible with the existing AMBER FFs.
The role of quantum mechanics in structure-based drug design.
Kaushik Raha,Martin Peters,Bing Wang,Ning Yu,Andrew M. Wollacott,Lance M. Westerhoff,Kenneth M. Merz +6 more
TL;DR: Objectively validating the improved applicability and performance of QM over classical-based models in DD will be the focus of research in the coming years along with research on the conformational sampling problem as it relates to protein-ligand complexes.
252
Further analysis and comparative study of intermolecular interactions using dimers from the S22 database
TL;DR: MP2 interaction energies with smaller basis sets such as 6-31G* are found to have very little dispersion energy and that the true source of dispersion attributed to attractive interactions is almost entirely due to BSSE.
Protein NMR chemical shift calculations based on the automated fragmentation QM/MM approach.
TL;DR: It is found that conformational changes within a protein structure play an important role in the accurate prediction of experimental NMR chemical shifts from theory.
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A Fast QM/MM (Quantum Mechanical/Molecular Mechanical) Approach to Calculate Nuclear Magnetic Resonance Chemical Shifts for Macromolecules.
Bing Wang,Kenneth M. Merz +1 more
TL;DR: The results demonstrate that this QM/MM NMR method is able to treat critical regions of very large macromolecules without compromising accuracy if a relatively large QM region is used.
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