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Biochemical simulations

Molecular Basis of Ligand Dissociation in β-Adrenergic Receptors

Angel González, Tomas Perez-Acle, Leonardo Pardo, Xavier Deupi

Structural Mechanism of S-Adenosyl Methionine Binding to Catechol O-Methyltransferase

Douglas Tsao, Luda Diatchenko, Nikolay V. Dokholyan

High Density Lipoprotein Structural Changes and Drug Response in Lipidomic Profiles following the Long-Term Fenofibrate Therapy in the FIELD Substudy

Laxman Yetukuri, Ilkka Huopaniemi, [ ... ], Matej Orešič

Generalized Fragment Picking in Rosetta: Design, Protocols and Applications

Dominik Gront, Daniel W. Kulp, [ ... ], David Baker

Effects of Clinically Relevant MPL Mutations in the Transmembrane Domain Revealed at the Atomic Level through Computational Modeling

Tai-Sung Lee, Hagop Kantarjian, [ ... ], Maher Albitar

Molecular Dynamics Analysis Reveals Structural Insights into Mechanism of Nicotine N-Demethylation Catalyzed by Tobacco Cytochrome P450 Mono-Oxygenase

Shan Wang, Shuo Yang, [ ... ], Dongyun Hao

Real-Time PyMOL Visualization for Rosetta and PyRosetta

Evan H. Baugh, Sergey Lyskov, Brian D. Weitzner, Jeffrey J. Gray

Flanking Bases Influence the Nature of DNA Distortion by Platinum 1,2-Intrastrand (GG) Cross-Links

Debadeep Bhattacharyya, Srinivas Ramachandran, [ ... ], Stephen G. Chaney

Kinetic Theory Approach to Modeling of Cellular Repair Mechanisms under Genome Stress

Jinpeng Qi, Yongsheng Ding, Ying Zhu, Yizhi Wu

Automatic Compilation from High-Level Biologically-Oriented Programming Language to Genetic Regulatory Networks

Jacob Beal, Ting Lu, Ron Weiss

Simulating EGFR-ERK Signaling Control by Scaffold Proteins KSR and MP1 Reveals Differential Ligand-Sensitivity Co-Regulated by Cbl-CIN85 and Endophilin

Lu Huang, Catherine Qiurong Pan, [ ... ], Boon Chuan Low

Force-Induced Unfolding Simulations of the Human Notch1 Negative Regulatory Region: Possible Roles of the Heterodimerization Domain in Mechanosensing

Jianhan Chen, Anna Zolkiewska

Coordination of Cell Differentiation and Migration in Mathematical Models of Caudal Embryonic Axis Extension

Nigel C. Harrison, Ruth Diez del Corral, Bakhtier Vasiev

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