Understanding G protein selectivity of muscarinic acetylcholine receptors using computational methods

LJ Santiago, R Abrol - International journal of molecular sciences, 2019 - mdpi.com
The neurotransmitter molecule acetylcholine is capable of activating five muscarinic
acetylcholine receptors, M1 through M5, which belong to the superfamily of G-protein …

Host cell glycocalyx remodeling reveals SARS-CoV-2 spike protein glycomic binding sites

Y Sheng, A Vinjamuri, MRS Alvarez, Y Xie… - Frontiers in Molecular …, 2022 - frontiersin.org
Glycans on the host cell membrane and viral proteins play critical roles in pathogenesis.
Highly glycosylated epithelial cells represent the primary boundary separating embedded …

Reverse engineering approach: a step towards a new era of vaccinology with special reference to Salmonella

S Vij, R Thakur, P Rishi - Expert Review of Vaccines, 2022 - Taylor & Francis
Introduction Salmonella is responsible for causing enteric fever, septicemia, and
gastroenteritis in humans. Due to high disease burden and emergence of multi-and …

The transport pathway in the ABCG2 protein and its regulation revealed by molecular dynamics simulations

T Nagy, Á Tóth, Á Telbisz, B Sarkadi, H Tordai… - Cellular and Molecular …, 2021 - Springer
Atomic-level structural insight on the human ABCG2 membrane protein, a pharmacologically
important transporter, has been recently revealed by several key papers. In spite of the …

Interaction of Spike protein and lipid membrane of SARS-CoV-2 with Ursodeoxycholic acid, an in-silico analysis

FJ Rodal Canales, L Pérez-Campos Mayoral… - Scientific Reports, 2021 - nature.com
Numerous repositioned drugs have been sought to decrease the severity of SARS-CoV-2
infection. It is known that among its physicochemical properties, Ursodeoxycholic Acid …

CHARMM‐GUI DEER facilitator for spin‐pair distance distribution calculations and preparation of restrained‐ensemble molecular dynamics simulations

Y Qi, J Lee, X Cheng, R Shen, SM Islam… - Journal of …, 2020 - Wiley Online Library
The double electron–electron resonance (DEER) is a powerful structural biology technique
to obtain distance information in the range of 18 to 80 å by measuring the dipolar coupling …

BioExcel Building Blocks Workflows (BioBB-Wfs), an integrated web-based platform for biomolecular simulations

G Bayarri, P Andrio, A Hospital, M Orozco… - Nucleic Acids …, 2022 - academic.oup.com
Abstract We present BioExcel Building Blocks Workflows, a web-based graphical user
interface (GUI) offering access to a collection of transversal pre-configured biomolecular …

Impact of subtype C-specific amino acid variants on HIV-1 Tat-TAR interaction: insights from molecular modelling and dynamics

PT Gotora, K Brown, DR Martin, R van der Sluis… - Virology Journal, 2024 - Springer
Background HIV-1 produces Tat, a crucial protein for transcription, viral replication, and CNS
neurotoxicity. Tat interacts with TAR, enhancing HIV reverse transcription. Subtype C Tat …

Solution structures of human myeloma IgG3 antibody reveal extended Fab and Fc regions relative to the other IgG subclasses

VA Spiteri, M Goodall, J Doutch, RP Rambo… - Journal of Biological …, 2021 - ASBMB
Human immunoglobulin G subclass 3 (IgG3) possesses a uniquely long hinge region that
separates its Fab antigen-binding and Fc receptor-binding regions. Owing to this hinge …

Fighting viruses with computers, right now

MR Machado, S Pantano - Current Opinion in Virology, 2021 - Elsevier
The synergistic conjunction of various technological revolutions with the accumulated
knowledge and workflows is rapidly transforming several scientific fields. Particularly …