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Computational chemistry

Mutational and Structural Analysis of Conserved Residues in Ribose-5-Phosphate Isomerase B from Leishmania donovani: Role in Substrate Recognition and Conformational Stability

Preet Kamal Kaur, Neha Tripathi, [ ... ], Sushma Singh

Ion Concentration- and Voltage-Dependent Push and Pull Mechanisms of Potassium Channel Ion Conduction

Kota Kasahara, Matsuyuki Shirota, Kengo Kinoshita

Molecular Probing of the HPV-16 E6 Protein Alpha Helix Binding Groove with Small Molecule Inhibitors

Anne Rietz, Dino P. Petrov, [ ... ], Elliot J. Androphy

Computing Molecular Devices in L.major through Transcriptome Analysis: Structured Simulation Approach

Pruthvi Raj Bejugam, Shailza Singh

Predicting Thermodynamic Properties of PBXTHs with New Quantum Topological Indexes

Fangzhu Xiao, Guowen Peng, Changming Nie, Limei Yu

Energetics of Transport through the Nuclear Pore Complex

Ali Ghavami, Erik van der Giessen, Patrick R. Onck

Structural Study of Cell Attachment Peptide Derived from Laminin by Molecular Dynamics Simulation

Hironao Yamada, Sakiko Mori, [ ... ], Masako Takasu

Hydrophobic Interactions Are a Key to MDM2 Inhibition by Polyphenols as Revealed by Molecular Dynamics Simulations and MM/PBSA Free Energy Calculations

Sharad Verma, Sonam Grover, [ ... ], Abhinav Grover

Highly Accurate Structure-Based Prediction of HIV-1 Coreceptor Usage Suggests Intermolecular Interactions Driving Tropism

Chris A. Kieslich, Phanourios Tamamis, [ ... ], Christodoulos A. Floudas

Toward Understanding the Catalytic Mechanism of Human Paraoxonase 1: Site-Specific Mutagenesis at Position 192

Geetika Aggarwal, Rameshwar Prajapati, [ ... ], Abhay H. Pande

Analyses of the Binding between Water Soluble C60 Derivatives and Potential Drug Targets through a Molecular Docking Approach

Muhammad Junaid, Eman Abdullah Almuqri, Junjun Liu, Houjin Zhang

Crystal Structure of a Ube2S-Ubiquitin Conjugate

Sonja Lorenz, Moitrayee Bhattacharyya, [ ... ], John Kuriyan

DNA Repair Gene (XRCC1) Polymorphism (Arg399Gln) Associated with Schizophrenia in South Indian Population: A Genotypic and Molecular Dynamics Study

S. P. Sujitha, D. Thirumal Kumar, [ ... ], G. Anilkumar

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