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Biochemical simulations

Kinetic Modelling of GlmU Reactions – Prioritization of Reaction for Therapeutic Application

Vivek K. Singh, Kaveri Das, Kothandaraman Seshadri

BSim: An Agent-Based Tool for Modeling Bacterial Populations in Systems and Synthetic Biology

Thomas E. Gorochowski, Antoni Matyjaszkiewicz, [ ... ], Mario di Bernardo

Screen Anti-influenza Lead Compounds That Target the PA_C Subunit of H5N1 Viral RNA Polymerase

Lin Li, Shenghai Chang, [ ... ], Yingfang Liu

Inhibitory Effect of mTOR Activator MHY1485 on Autophagy: Suppression of Lysosomal Fusion

Yeon Ja Choi, Yun Jung Park, [ ... ], Hae Young Chung

Modeling of Arylamide Helix Mimetics in the p53 Peptide Binding Site of hDM2 Suggests Parallel and Anti-Parallel Conformations Are Both Stable

Jonathan C. Fuller, Richard M. Jackson, [ ... ], Michael R. Shirts

An Efficient Computational Method for Calculating Ligand Binding Affinities

Atsushi Suenaga, Noriaki Okimoto, Yoshinori Hirano, Kazuhiko Fukui

FASCAPLYSIN as a Specific Inhibitor for CDK4: Insights from Molecular Modelling

Muhammad Imtiaz Shafiq, Thomas Steinbrecher, Ralf Schmid

Understanding the Basis of Drug Resistance of the Mutants of αβ-Tubulin Dimer via Molecular Dynamics Simulations

Kathiresan Natarajan, Sanjib Senapati

The “CPC Clip Motif”: A Conserved Structural Signature for Heparin-Binding Proteins

Marc Torrent, M. Victòria Nogués, David Andreu, Ester Boix

An Induced Pocket for the Binding of Potent Fusion Inhibitor CL-385319 with H5N1 Influenza Virus Hemagglutinin

Runming Li, Deshou Song, [ ... ], Shuwen Liu

Tuning Genetic Clocks Employing DNA Binding Sites

Shridhar Jayanthi, Domitilla Del Vecchio

Effects of Dimethyl Sulfoxide in Cholesterol-Containing Lipid Membranes: A Comparative Study of Experiments In Silico and with Cells

Marie-Amélie de Ménorval, Lluis M. Mir, M. Laura Fernández, Ramon Reigada

Structural Origins for the Loss of Catalytic Activities of Bifunctional Human LTA4H Revealed through Molecular Dynamics Simulations

Sundarapandian Thangapandian, Shalini John, [ ... ], Keun Woo Lee

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