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Computational chemistry

Polar Desolvation and Position 226 of Pancreatic and Neutrophil Elastases Are Crucial to their Affinity for the Kunitz-Type Inhibitors ShPI-1 and ShPI-1/K13L

Jorge Enrique Hernández González, Rossana García-Fernández, Pedro Alberto Valiente

Molecular Dynamics Simulation Reveals the Selective Binding of Human Leukocyte Antigen Alleles Associated with Behçet's Disease

Sirilak Kongkaew, Pathumwadee Yotmanee, [ ... ], Supot Hannongbua

Extrapolation of Inter Domain Communications and Substrate Binding Cavity of Camel HSP70 1A: A Molecular Modeling and Dynamics Simulation Study

Saurabh Gupta, Atmakuri Ramakrishna Rao, [ ... ], Trilochan Mohapatra

Unraveling Comparative Anti-Amyloidogenic Behavior of Pyrazinamide and D-Cycloserine: A Mechanistic Biophysical Insight

Sumit Kumar Chaturvedi, Nida Zaidi, [ ... ], Rizwan Hasan Khan

The Interaction of FABP with Kapα

Ortal Amber-Vitos, Nataly Kucherenko, [ ... ], Yossi Tsfadia

Structural Determinants for the Binding of Morphinan Agonists to the μ-Opioid Receptor

Xiaojing Cong, Pablo Campomanes, [ ... ], Paolo Carloni

The Carboxy Terminus of the Ligand Peptide Determines the Stability of the MHC Class I Molecule H-2K^b: A Combined Molecular Dynamics and Experimental Study

Esam Tolba Abualrous, Sunil Kumar Saini, [ ... ], Sebastian Springer

In Silico Adoption of an Orphan Nuclear Receptor NR4A1

Harald Lanig, Felix Reisen, [ ... ], Timothy Clark

The Mechanism by which 146-N-Glycan Affects the Active Site of Neuraminidase

Pi Liu, Zhonghua Wang, [ ... ], Jianping Lin

NMR and MD Studies Reveal That the Isolated Dengue NS3 Protease Is an Intrinsically Disordered Chymotrypsin Fold Which Absolutely Requests NS2B for Correct Folding and Functional Dynamics

Garvita Gupta, Liangzhong Lim, Jianxing Song

Molecular Dynamics Simulation Studies of dTTP Binding and Catalysis Mediated by YhdE Dimerization

Nan Wang, Jiahong Jiang, [ ... ], Zongchao Jia

Analysing the Effect of Mutation on Protein Function and Discovering Potential Inhibitors of CDK4: Molecular Modelling and Dynamics Studies

Nagasundaram N, Hailong Zhu, [ ... ], Luonan Chen

Swelling Mechanisms of UO₂ Lattices with Defect Ingrowths

Seçkin D. Günay

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