8 citations · 9 across the 7 of their papers we have counts for
7 papers
A simple neural network implementation of generalized solvation free energy for assessment of protein structural models
Shiyang Long, Pu Tian
Rapid and accurate assessment of protein structural models is essential for protein structure prediction and design. Great progress has been made in this regard, especially by rece…
Shot Range and High Order Correlations in Proteins
Shiyang Long, Pu Tian
The main chain dihedral angles play an important role to decide the protein conformation. The native states of a protein can be regard as an ensemble of a lot of similar conformati…
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…
Nonlinear backbone torsional pair correlations in proteins
Shiyang Long, Pu Tian
Protein allostery requires dynamical structural correlations. Physical origin of which, however, remain elusive despite intensive studies during last two decades. Based on analysis…
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…