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Computational chemistry

Deciphering the Dynamics of Non-Covalent Interactions Affecting Thermal Stability of a Protein: Molecular Dynamics Study on Point Mutant of Thermus thermophilus Isopropylmalate Dehydrogenase

Reetu Sharma, G. Narahari Sastry

Nucleoporin's Like Charge Regions Are Major Regulators of FG Coverage and Dynamics Inside the Nuclear Pore Complex

Mohaddeseh Peyro, Mohammad Soheilypour, Ali Ghavami, Mohammad R. K. Mofrad

Molecular Dynamics Simulations of Insulin: Elucidating the Conformational Changes that Enable Its Binding

Anastasios Papaioannou, Serdar Kuyucak, Zdenka Kuncic

Simple Elastic Network Models for Exhaustive Analysis of Long Double-Stranded DNA Dynamics with Sequence Geometry Dependence

Shuhei Isami, Naoaki Sakamoto, Hiraku Nishimori, Akinori Awazu

The Influence of the 1-(3-Trifluoromethyl-Benzyl)-1H-Pyrazole-4-yl Moiety on the Adenosine Receptors Affinity Profile of Pyrazolo[4,3-e][1,2,4]Triazolo[1,5-c]Pyrimidine Derivatives

Stephanie Federico, Sara Redenti, [ ... ], Giampiero Spalluto

Mapping Soluble Guanylyl Cyclase and Protein Disulfide Isomerase Regions of Interaction

Erin J. Heckler, Vladyslav Kholodovych, [ ... ], Annie Beuve

Role of Structural Dynamics at the Receptor G Protein Interface for Signal Transduction

Alexander S. Rose, Ulrich Zachariae, [ ... ], Peter W. Hildebrand

Positive Allosteric Modulation of Kv Channels by Sevoflurane: Insights into the Structural Basis of Inhaled Anesthetic Action

Qiansheng Liang, Warren D. Anderson, [ ... ], Manuel Covarrubias

Study of the Differential Activity of Thrombin Inhibitors Using Docking, QSAR, Molecular Dynamics, and MM-GBSA

Karel Mena-Ulecia, William Tiznado, Julio Caballero

Orientation-Controlled Electrocatalytic Efficiency of an Adsorbed Oxygen-Tolerant Hydrogenase

Nina Heidary, Tillmann Utesch, [ ... ], Ingo Zebger

Interplay between Structure and Charge as a Key to Allosteric Modulation of Human 20S Proteasome by the Basic Fragment of HIV-1 Tat Protein

Przemysław Karpowicz, Paweł A. Osmulski, [ ... ], Elżbieta Jankowska

NMR Structure and Dynamics of the Resuscitation Promoting Factor RpfC Catalytic Domain

Vincenzo Maione, Alessia Ruggiero, [ ... ], Carla Isernia

Identification of New Antifungal Compounds Targeting Thioredoxin Reductase of Paracoccidioides Genus

Ana Karina Rodrigues Abadio, Erika Seki Kioshima, [ ... ], Maria Sueli Soares Felipe

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