1 citations · 1 across the 4 of their papers we have counts for
4 papers
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…
Configurational space discretization and free energy calculation in complex molecular systems
Kai Wang, Shiyang Long, Pu Tian
Trajectories provide dynamical information that is discarded in free energy calculations, for which we sought to design a scheme with the hope of saving cost for generating dynamic…
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…
Entropically Dominant State of Proteins
Wenzhao Li, Kai Wang, Suyan Tian +1
Configurational entropy is an important factor in the free energy change of many macromolecular recognition and binding processes, and has been intensively studied. Despite great p…