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Biochemical simulations

Identification of lead molecules against potential drug target protein MAPK4 from L. donovani: An in-silico approach using docking, molecular dynamics and binding free energy calculation

Shweta Raj, Santanu Sasidharan, Vikash Kumar Dubey, Prakash Saudagar

Nucleotide substrate binding characterization in human pancreatic-type ribonucleases

Khushboo Bafna, Chitra Narayanan, [ ... ], Pratul K. Agarwal

Identification of lysine methylation in the core GTPase domain by GoMADScan

Hirofumi Yoshino, Guowei Yin, [ ... ], Atsuo T. Sasaki

Multi-scale, numerical modeling of spatio-temporal signaling in cone phototransduction

Colin Klaus, Giovanni Caruso, Vsevolod V. Gurevich, Emmanuele DiBenedetto

Cannabidiol binding and negative allosteric modulation at the cannabinoid type 1 receptor in the presence of delta-9-tetrahydrocannabinol: An In Silico study

Hery Chung, Angélica Fierro, C. David Pessoa-Mahana

Evaluation of simulation models to mimic the distortions introduced into squiggles by nanopore sequencers and segmentation algorithms

Michael Smith, Rachel Chan, Paul Gordon

Structure, function and dynamics in acyl carrier proteins

Rohit Farmer, Christopher Morton Thomas, Peter James Winn

A structural model of the human serotonin transporter in an outward-occluded state

Eva Hellsberg, Gerhard F. Ecker, Anna Stary-Weinzinger, Lucy R. Forrest

Effects of gabergic phenols on the dynamic and structure of lipid bilayers: A molecular dynamic simulation approach

Virginia Miguel, Marcos A. Villarreal, Daniel A. García

In silico analysis of PFN1 related to amyotrophic lateral sclerosis

Gabriel Rodrigues Coutinho Pereira, Giovanni Henrique Almeida Silva Tellini, Joelma Freire De Mesquita

Can we use rapid lifetime determination for fast, fluorescence lifetime based, metabolic imaging? Precision and accuracy of double-exponential decay measurements with low total counts

Susana Figueiredo Silva, José Paulo Domingues, António Miguel Morgado

Different modes of barrel opening suggest a complex pathway of ligand binding in human gastrotropin

Zita Harmat, András L. Szabó, Orsolya Tőke, Zoltán Gáspári

Identification of GCC-box and TCC-box motifs in the promoters of differentially expressed genes in rice (Oryza sativa L.): Experimental and computational approaches

Gopal Kumar Prajapati, Bharati Pandey, [ ... ], Dev Mani Pandey

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