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Computational chemistry

Discovery, expression, cellular localization, and molecular properties of a novel, alternative spliced HP1γ isoform, lacking the chromoshadow domain

Angela Mathison, Thiago Milech De Assuncao, [ ... ], Gwen Lomberk

In Silico identification of angiotensin-converting enzyme inhibitory peptides from MRJP1

Rana Adnan Tahir, Afsheen Bashir, [ ... ], Sheikh Arslan Sehgal

Impact of posttranslational modifications on atomistic structure of fibrinogen

Žofie Sovová, Jana Štikarová, [ ... ], Jan E. Dyr

Thymidine phosphorylase and prostrate cancer cell proliferation inhibitory activities of synthetic 4-hydroxybenzohydrazides: In vitro, kinetic, and in silico studies

Sumaira Javaid, Syed Muhammad Saad, [ ... ], Atta-ur Rahman

Novel MscL agonists that allow multiple antibiotics cytoplasmic access activate the channel through a common binding site

Robin Wray, Junmei Wang, Irene Iscla, Paul Blount

Computational analysis of functional single nucleotide polymorphisms associated with SLC26A4 gene

Mirza Jawad Ul Hasnain, Muhammad Shoaib, [ ... ], Muhammad Tariq Pervez

Hesperidin improves insulin resistance via down-regulation of inflammatory responses: Biochemical analysis and in silico validation

Kanwal Rehman, Syeda Mehak Munawar, [ ... ], El-Shaimaa A. Arafa

Ligand-induced conformational selection predicts the selectivity of cysteine protease inhibitors

Geraldo Rodrigues Sartori, Andrei Leitão, Carlos A. Montanari, Charles A. Laughton

A quantum chemical approach representing a new perspective concerning agonist and antagonist drugs in the context of schizophrenia and Parkinson’s disease

Ana Martínez, Ilich A. Ibarra, Rubicelia Vargas

Phosphorylation-dependent activity-based conformational changes in P21-activated kinase family members and screening of novel ATP competitive inhibitors

Mehreen Gul, Muhammad Fakhar, Najumuddin, Sajid Rashid

Structural characterization of the saxitoxin-targeting APTSTX1 aptamer using optical tweezers and molecular dynamics simulations

Nathalie Casanova-Morales, Nataniel L. Figueroa, [ ... ], Pablo Conejeros

In silico assessment of human Calprotectin subunits (S100A8/A9) in presence of sodium and calcium ions using Molecular Dynamics simulation approach

Nematollah Gheibi, Mohammad Ghorbani, Hanifeh Shariatifar, Alireza Farasat

Insights into the behavior of six rationally designed peptides based on Escherichia coli’s OmpA at the water-dodecane interface

Miguel Fernández-Niño, Lina Rojas, [ ... ], Andrés González Barrios

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