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Molecular dynamics

Molecular mechanics of Staphylococcus aureus adhesin, CNA, and the inhibition of bacterial adhesion by stretching collagen

Ali Madani, Kiavash Garakani, Mohammad R. K. Mofrad

Synthesis, Crystal Structure and Biological Activity of 2-Hydroxyethylammonium Salt of p-Aminobenzoic Acid

Manuela E. Crisan, Paulina Bourosh, [ ... ], Yurii M. Chumakov

In Silico identification of angiotensin-converting enzyme inhibitory peptides from MRJP1

Rana Adnan Tahir, Afsheen Bashir, [ ... ], Sheikh Arslan Sehgal

Molecular modelling and simulation studies of the Mycobacterium tuberculosis multidrug efflux pump protein Rv1258c

Ruben Cloete, Erika Kapp, [ ... ], Sarel F. Malan

Computational Analysis of Functional Single Nucleotide Polymorphisms Associated with the CYP11B2 Gene

Minyue Jia, Boyun Yang, [ ... ], Wei Gu

Molecular Dynamic Simulation Reveals Damaging Impact of RAC1 F28L Mutation in the Switch I Region

Ambuj Kumar, Vidya Rajendran, Rao Sethumadhavan, Rituraj Purohit

De novo protein structure prediction using ultra-fast molecular dynamics simulation

Ngaam J. Cheung, Wookyung Yu

Insight into the Intermolecular Recognition Mechanism between Keap1 and IKKβ Combining Homology Modelling, Protein-Protein Docking, Molecular Dynamics Simulations and Virtual Alanine Mutation

Zheng-Yu Jiang, Hong-Xi Chu, [ ... ], Hao-Peng Sun

Exploration of Novel Inhibitors for Class I Histone Deacetylase Isoforms by QSAR Modeling and Molecular Dynamics Simulation Assays

Zainab Noor, Noreen Afzal, Sajid Rashid

Ponatinib Is a Pan-BCR-ABL Kinase Inhibitor: MD Simulations and SIE Study

Karunakar Tanneeru, Lalitha Guruprasad

Exploring the Mechanism of Zanamivir Resistance in a Neuraminidase Mutant: A Molecular Dynamics Study

Nanyu Han, Xuewei Liu, Yuguang Mu

Model for the Peptide-Free Conformation of Class II MHC Proteins

Corrie A. Painter, Anthony Cruz, [ ... ], Zarixia Zavala-Ruiz

Examining the Conservation of Kinks in Alpha Helices

Eleanor C. Law, Henry R. Wilman, [ ... ], Charlotte M. Deane

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