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Biochemical simulations

Probing inhibition mechanisms of adenosine deaminase by using molecular dynamics simulations

Xiaopian Tian, Ye Liu, [ ... ], Weiwei Han

Microscopic picture of water-ethylene glycol interaction near a model DNA by computer simulation: Concentration dependence, structure, and localized thermodynamics

Atul Kumar Jaiswal, Rakesh Srivastava, Preeti Pandey, Pradipta Bandyopadhyay

Ca²⁺ binding induced sequential allosteric activation of sortase A: An example for ion-triggered conformational selection

Ilke Ugur, Martin Schatte, [ ... ], Iris Antes

Calcium binding of the antifungal protein PAF: Structure, dynamics and function aspects by NMR and MD simulations

Ádám Fizil, Christoph Sonderegger, [ ... ], Gyula Batta

Domain architecture of BAF250a reveals the ARID and ARM-repeat domains with implication in function and assembly of the BAF remodeling complex

Sankaran Sandhya, Aditi Maulik, Malyasree Giri, Mahavir Singh

Thermodynamic and computational analyses reveal the functional roles of the galloyl group of tea catechins in molecular recognition

Tomoya Takahashi, Satoru Nagatoishi, Daisuke Kuroda, Kouhei Tsumoto

Study of the interactions of bovine serum albumin with a molybdenum(II) carbonyl complex by spectroscopic and molecular simulation methods

Hélia F. Jeremias, Diana Lousa, [ ... ], Cláudio M. Soares

Comparison of the efficiency of various muscle transposition procedures using a novel three-dimensional model

Ju-Yeun Lee, Han Woong Lim, [ ... ], Sei Yeul Oh

Destabilization of the von Willebrand factor A2 domain under oxidizing conditions investigated by molecular dynamics simulations

Gianluca Interlandi

Dimerization misalignment in human glutamate-oxaloacetate transaminase variants is the primary factor for PLP release

Jesi Lee, Trevor Gokey, [ ... ], Anton B. Guliaev

Testing for physical validity in molecular simulations

Pascal T. Merz, Michael R. Shirts

The porcine odorant-binding protein as molecular probe for benzene detection

Alessandro Capo, Angela Pennacchio, [ ... ], Maria Staiano

Predicting improved protein conformations with a temporal deep recurrent neural network

Erik Pfeiffenberger, Paul A. Bates

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