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The journal of physical chemistry. B, ISSN 1520-6106, 09/2019, Volume 123, Issue 38, pp. 7974 - 7983
Understanding the protein-ligand binding is of fundamental biological interest and is essential for structure-based drug design. The difficulty in capturing... 
Index Medicus
Journal Article
ISSN 1463-9076, 6/2019, Volume 21, Issue 22, pp. 11924 - 11936
A comprehensive understanding of protein folding includes the knowledge of the formation of individual secondary structures, tertiary structure, and the... 
Journal Article
ISSN 1463-9076, 4/2019, Volume 21, Issue 15, pp. 8141 - 8151
The epidermal growth factor receptor (EGFR) is one of the most common target proteins in anti-cancer therapy. The binding of the EGF ligand to the EGFR... 
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 15, pp. 8141 - 8151
The epidermal growth factor receptor (EGFR) is one of the most common target proteins in anti-cancer therapy. The binding of the EGF ligand to the EGFR... 
Proteins | Binding | Domains | Residues | Epidermal growth factor | Ligands | Activation | Hydrophobicity | Growth factors | Structural analysis
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2019, Volume 21, Issue 22, pp. 11924 - 11936
A comprehensive understanding of protein folding includes the knowledge of the formation of individual secondary structures, tertiary structure, and the... 
Proteins | Nucleation | Simulation | Protein folding | Condensation | Free energy | Folding | Quantitative analysis
Journal Article
ISSN 1463-9076, 3/2018, Volume 2, Issue 1, pp. 726 - 7216
Molecular dynamics (MD) simulation implemented with a state-of-the-art protein force field and implicit solvent model is an attractive approach to investigate... 
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 12/2017, Volume 13, Issue 12, p. 6177
Protein folding has been posing challenges for molecular simulation for decades. Implicit solvent models are sought as routes to increase the capability of... 
Bundling | Proteins | Solvents | Simulation | Pathways | Computer simulation | Amino acids | Folding | Molecular chains | Quantitative analysis
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2017, Volume 13, Issue 9, p. 4240
In this Article, a user-friendly Gaussian biased accelerated molecular dynamics (GbAMD) method is presented that uses a sum of Gaussians of potential energies... 
Proteins | Solvents | Simulation | Peptides | Molecular dynamics | Sampling | Folding | Molecular chains | System effectiveness
Journal Article
1987, Di 1 ban., Zhonghua min guo shi cong shu, 2, 3, 221
Book
Reference
Journal of the American Chemical Society, ISSN 0002-7863, 01/2018, Volume 140, Issue 1, pp. 42 - 45
A Rh(III)-catalyzed unsymmetrical C-H alkylation and amidation of N-phenoxyacetamides with diazo compounds has been developed under mild and redox-neutral... 
Journal Article
by Shao, Q and Zhu, WL
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 07/2018, Volume 20, Issue 27, pp. 18410 - 18419
Journal Article
ISSN 1463-9076, 5/2019, Volume 21, Issue 2, pp. 1423 - 1435
The dihedral energy function is the most influential parameter in molecular mechanics (MM) force field parameter optimization. A selective enhanced sampling of... 
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2017, Volume 19, Issue 44, pp. 30239 - 30248
Anaplastic lymphoma kinase (ALK) has been regarded as a promising drug target in the treatment of tumors and the mutation L1196M induces different levels of... 
Dynamic tests | Statistical analysis | Inhibitors | Mathematical analysis | Lymphomas | Drug resistance | Sampling | Free energy
Journal Article
ISSN 1463-9076, 11/2017, Volume 19, Issue 44, pp. 3239 - 3248
Anaplastic lymphoma kinase (ALK) has been regarded as a promising drug target in the treatment of tumors and the mutation L1196M induces different levels of... 
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 3/2007, Volume 104, Issue 11, pp. 4337 - 4341
Journal Article
ISSN 1463-9076, 1/2017, Volume 19, Issue 4, pp. 367 - 375
The hydrolysis of a β-lactam core ring caused by new Delphi metallo-β-lactamase 1 (NDM-1) with the help of two zinc cofactors induces significant resistance... 
Journal Article
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