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IMOMM: A New Integrated Ab Initio + Molecular Mechanics Geometry Optimization Scheme of Equilibrium Structures and Transition States.
Feliu Maseras
Keiji Morokuma
Published in:
J. Comput. Chem. (1995)
Keyphrases
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optimization scheme
molecular dynamics
protein structure prediction
three dimensional
molecular structure
state transitions
state transition
game theory
linear interpolation
transition model
cooperative
geometric features
reinforcement learning
nash equilibrium
finite state machines
complex structures