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q-bio.BM2016
Utility of potential energy span as an approximate free energy proxy
Kai Wang, Lanru Liu, Pu Tian
Free energy calculation is critical in predictive tasks such as protein folding, docking and design. However, rigorous calculation of free energy change is prohibitively expensive…
q-bio.BM2014
Ideal gas behavior of rotamerically defined conformers in native globular proteins
Kai Wang, Shiyang Long, Zhiming Zhang +3
Protein conformational transitions, which are essential for function, may be driven either by entropy or enthalpy when molecular systems comprising solute and solvent molecules are…