Results 231 to 240 of about 17,737,336 (290)

Natural and engineered charge-transfer and diradical state mixing and retinal chromophore dynamics.

Phys Chem Chem Phys
Olivucci M, Robb MA.
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Competing Photoisomerization and Excited-State Intramolecular Proton Transfer in a Visible-Light-Driven Salicylidene Schiff Base Functionalized Molecular Motor: Insights from Ultrafast Nonadiabatic Dynamics Simulations. [PDF]

Int J Mol Sci
Pang X, Yan Y, Cui X, Zhang N.
europepmc   +1 more source

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Molecular Dynamics Methods for Antibody Design

2022
Complex and coordinated dynamics are closely connected with protein functions, including the binding of antibodies to antigens. Knowledge of such dynamics could improve the design of antibodies. Molecular dynamics (MD) simulations provide a "computational microscope" that can resolve atomic motions and inform antibody design efforts.
Matthew Carter, Childers, Valerie, Daggett   +1 more
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Molecular dynamics by the Backward‐Euler method

Communications on Pure and Applied Mathematics, 1989
AbstractThis paper introduces a new computational method for molecular dynamics. The method combines the Backward‐Euler scheme for the solution of stiff differential equations with a Langevin‐equation approach to the establishment of thermal equilibrium. The method allows the user to choose a cutoff frequency ωc.
Peskin, Charles S., Schlick, Tamar
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An improved smoothed molecular dynamics method by alternating with molecular dynamics

Computer Methods in Applied Mechanics and Engineering, 2015
zbMATH Open Web Interface contents unavailable due to conflicting licenses.
He, Nianfeng, Liu, Yan, Zhang, Xiong
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Novel methods for molecular dynamics simulations

Current Opinion in Structural Biology, 1996
In the past year, significant progress was made in the development of molecular dynamics methods for the liquid phase and for biological macromolecules. Specifically, faster algorithms to pursue molecular dynamics simulations were introduced and advances were made in the design of new optimization algorithms guided by molecular dynamics protocols.
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