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Biochemical simulations

Consistent Temperature Coupling with Thermal Fluctuations of Smooth Particle Hydrodynamics and Molecular Dynamics

Georg C. Ganzenmüller, Stefan Hiermaier, Martin O. Steinhauser

How Difficult Is It to Fold a Knotted Protein? In Silico Insights from Surface-Tethered Folding Experiments

Miguel A. Soler, Patrícia F. N. Faísca

Mathematical Modeling of Sustainable Synaptogenesis by Repetitive Stimuli Suggests Signaling Mechanisms In Vivo

Hiromu Takizawa, Noriko Hiroi, Akira Funahashi

The Natively Disordered Loop of Bcl-2 Undergoes Phosphorylation-Dependent Conformational Change and Interacts with Pin1

CongBao Kang, Nagakumar Bharatham, [ ... ], Ho Sup Yoon

Virtual Screening and Biological Evaluation of Inhibitors Targeting the XPA-ERCC1 Interaction

Khaled H. Barakat, Lars P. Jordheim, [ ... ], Jack A. Tuszynski

Discrete Kinetic Models from Funneled Energy Landscape Simulations

Nicholas P. Schafer, Ryan M. B. Hoffman, [ ... ], Peter G. Wolynes

Algorithmic Modeling Quantifies the Complementary Contribution of Metabolic Inhibitions to Gemcitabine Efficacy

Ozan Kahramanoğullari, Gianluca Fantaccini, [ ... ], Corrado Priami

Binding of an Indenoisoquinoline to the Topoisomerase-DNA Complex Induces Reduction of Linker Mobility and Strengthening of Protein-DNA Interaction

Giordano Mancini, Ilda D’Annessa, [ ... ], Alessandro Desideri

Molecular Modeling Study on Tunnel Behavior in Different Histone Deacetylase Isoforms

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

Under Pressure That Splits a Family in Two. The Case of Lipocalin Family

Stephane Marchal, Anna Marabotti, [ ... ], Sabato D’Auria

Influence of Structural Symmetry on Protein Dynamics

Yasuhiro Matsunaga, Ryotaro Koike, [ ... ], Akinori Kidera

Effects of Molecular Crowding on the Dynamics of Intrinsically Disordered Proteins

Elio A. Cino, Mikko Karttunen, Wing-Yiu Choy

BCL::Fold - De Novo Prediction of Complex and Large Protein Topologies by Assembly of Secondary Structure Elements

Mert Karakaş, Nils Woetzel, [ ... ], Jens Meiler

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