Increasing the sampling efficiency of protein conformational transition using velocity-scaling optimized hybrid explicit/implicit solvent REMD simulation
Author:
Affiliation:
1. ACS Key Laboratory of Receptor Research, Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China
2. UCB Pharma, 216 Bath Road, Slough SL1 4EN, United Kingdom
Funder
National 863 Program
National Basic Research Program of China
National Natural Science Foundation of China (NSFC)
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.4916118
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1. The Energy Landscapes and Motions of Proteins
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4. The Type III Secretion Chaperone SycE Promotes a Localized Disorder-to-Order Transition in the Natively Unfolded Effector YopE
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