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Hydrogen bonding

Structural characterization of PPTI, a kunitz-type protein from the venom of Pseudocerastes persicus

Seyede Elnaz Banijamali, Mehriar Amininasab, Davood Zaeifi

QSAR analysis of immune recognition for triazine herbicides based on immunoassay data for polyclonal and monoclonal antibodies

Andrey A. Buglak, Anatoly V. Zherdev, Hong-Tao Lei, Boris B. Dzantiev

Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors

José M. Granadino-Roldán, Antonia S. J. S. Mey, [ ... ], Julien Michel

Proton conductivity of glycosaminoglycans

John Selberg, Manping Jia, Marco Rolandi

Molecular mechanisms of mesoporous silica formation from colloid solution: Ripening-reactions arrest hollow network structures

Bahanur Becit, Patrick Duchstein, Dirk Zahn

Metal based donepezil analogues designed to inhibit human acetylcholinesterase for Alzheimer’s disease

Md. Junaid, Nazrul Islam, [ ... ], Mohammad A. Halim

The ability of locked nucleic acid oligonucleotides to pre-structure the double helix: A molecular simulation and binding study

You Xu, Olof Gissberg, [ ... ], Alessandra Villa

The structural basis of unique substrate recognition by Plasmodium thymidylate kinase: Molecular dynamics simulation and inhibitory studies

Mahmoud Kandeel, Yukio Kitade, Abdulla Al-Taher, Mohammed Al-Nazawi

Thioguanine-based DENV-2 NS2B/NS3 protease inhibitors: Virtual screening, synthesis, biological evaluation and molecular modelling

Maywan Hariono, Sy Bing Choi, [ ... ], Habibah A. Wahab

Potent, multi-target serine protease inhibition achieved by a simplified β-sheet motif

Xingchen Chen, Blake T. Riley, [ ... ], Jonathan M. Harris

The integration of pharmacophore-based 3D QSAR modeling and virtual screening in safety profiling: A case study to identify antagonistic activities against adenosine receptor, A2A, using 1,897 known drugs

Fan Fan, Dora Toledo Warshaviak, Hisham K. Hamadeh, Robert T. Dunn II

In silico identification and experimental validation of hits active against KPC-2 β-lactamase

Raphael Klein, Pasquale Linciano, [ ... ], Donatella Tondi

Molecular modelling and simulation studies of the Mycobacterium tuberculosis multidrug efflux pump protein Rv1258c

Ruben Cloete, Erika Kapp, [ ... ], Sarel F. Malan

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