Key Laboratory of High Efficiency and Clean Mechanical Manufacture, Ministry of Education, School of Mechanical Engineering, Shandong University, Jinan 250061, P. R. China Key National Demonstration ...
Revised: This Reviewed Preprint has been revised by the authors in response to the previous round of peer review; the eLife assessment and the public reviews have been updated where necessary by the ...
For LB-PaCS-MD (Distance-based PaCS-Q) Topology file from (.top) tLEaP and the coordinate file (.rst or .crd) obtained from after heating up step. You can adjust any MD parameter in "md.in". For QM/MM ...
Abstract: Anaplastic lymphoma kinase (ALK) belongs to the class of receptor tyrosine kinase (RTK) subfamily of enzymes which plays a crucial role in cell proliferation, and differentiation, however ...
Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. This work develops a hybrid machine learning/molecular mechanics (ML/MM) interface ...
Key Laboratory of Carcinogenesis and Translational Research (Ministry of Education), Department of Pharmacy, Peking University Cancer Hospital and Institute, Beijing, China Objectives: This study ...
1.2. ECC-Charmm36m Improves the Conductance, but ECC-Amber Does Not. Our proof-of-concept Amber14sb-S3 modification opens up a degree of freedom for force field development in K + channel simulations.
This important study shows, for the first time, the structure and snapshots of the dynamics of the full-length soluble Angiotensin-I converting enzyme dimer. The combination of structural and ...
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