Sentence examples for molecular simulation enables from inspiring English sources
Molecular simulation enables the prediction of the effects of mutation on properties such as binding affinity, secondary and tertiary structure, conformational dynamics, and thermal stability.
The use of replica-averaged molecular dynamics simulations enables one to generate an ensemble of conformations compatible with the experimental data according to the maximum entropy principle (Pitera and Chodera, 2012; Cavalli et al., 2013; Roux and Weare, 2013), at least in the limit of large M and α.
Simulation enables estimation of the discrepancies anticipated and their probability.
By using this energy function, short molecular dynamics simulations enable all atoms to move for specified intervals within the constraints of their interactions.
Integration of their sequencing profiles with DNA conformational descriptors derived from atomistic molecular dynamic simulations enabled us to extract the physical properties of DNA on a genomic scale and to correlate them with chromatin structure and gene regulation.
Unlike the top-scored binding modes obtained from molecular docking, MD simulations enabled us to (1) analyze all the binding modes by averaging all ligand protein interactions identified in each frame of the simulation, and (2) determine the most favorable interactions.
Before this potential can be realized, however, appropriate methods must first be developed to enable protein adsorption behavior to be accurately represented in a molecular simulation.
Computer simulations enable exhaustive searches of different network connectivities and molecular thermodynamic/kinetic parameters, greatly advancing the development of design principles that seek to simplify the complicated behavior of the network into a brief, usable framework.
The multi-purpose simulation code of the molecular simulation package was used for all simulations [28].
Molecular simulation represents a complementary approach.
This modified PR reproduces experimental and molecular simulation results satisfactorily.
