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CovalentDock: Automated covalent docking with parameterized covalent linkage energy estimation and molecular geometry constraints.
Xuchang Ouyang
Shuo Zhou
Chinh Tran To Su
Zemei Ge
Runtao Li
Chee Keong Kwoh
Published in:
J. Comput. Chem. (2013)
Keyphrases
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van der waals
total energy
three dimensional
geometric constraints
energy consumption
semi automated
linear constraints
geometrical constraints
neural network
parameter estimation
sensor networks
maximum likelihood
energy minimization
energy efficiency
closed form solutions
estimation process