Featured
-
-
Article
| Open Access
VirtuousPocketome: a computational tool for screening protein–ligand complexes to identify similar binding sites
- Lorenzo Pallante
- , Marco Cannariato
- & Marco A. Deriu
-
Article
| Open Access
Impact of mutations on the stability of SARS-CoV-2 nucleocapsid protein structure
- Nelli Muradyan
- , Vahram Arakelov
- & Karen Nazaryan
-
Article
| Open Access
Binding and dimerization of PGLa peptides in anionic lipid bilayer studied by replica exchange molecular dynamics
- Steven R. Bowers
- , Christopher Lockhart
- & Dmitri K. Klimov
-
Article
| Open Access
Date fruit melanin is primarily based on (−)-epicatechin proanthocyanidin oligomers
- Muneeba Zubair Alam
- , Clinton Emeka Okonkwo
- & Afaf Kamal-Eldin
-
Article
| Open Access
Novel 3-(pyrazol-4-yl)-2-(1H-indole-3-carbonyl)acrylonitrile derivatives induce intrinsic and extrinsic apoptotic death mediated P53 in HCT116 colon carcinoma
- Magda F. Mohamed
- , Nada S. Ibrahim
- & Ismail A. Abdelhamid
-
Article
| Open Access
Periplasmic chitooligosaccharide-binding protein requires a three-domain organization for substrate translocation
- Takayuki Ohnuma
- , Jun Tsujii
- & Tamo Fukamizo
-
Article
| Open Access
How AlphaFold2 shaped the structural coverage of the human transmembrane proteome
- Márton A. Jambrich
- , Gabor E. Tusnady
- & Laszlo Dobson
-
Article
| Open Access
Targeting allosteric binding site in methylenetetrahydrofolate dehydrogenase 2 (MTHFD2) to identify natural product inhibitors via structure-based computational approach
- Nisarg Rana
- , Dhaval Patel
- & Anu Manhas
-
Article
| Open Access
Crystal structures and molecular dynamics simulations of a humanised antibody fragment at acidic to basic pH
- Jiazhi Tang
- , Cheng Zhang
- & Frank Kozielski
-
Article
| Open Access
Monatomic ions influence substrate permeation across bacterial microcompartment shells
- Daniel S. Trettel
- , Chris Neale
- & C. Raul Gonzalez-Esquer
-
Article
| Open Access
Evaluation of antibiofilm properties of dehydroacetic acid (DHA) grafted spiro-oxindolopyrrolidines synthesized via multicomponent 1,3-dipolar cycloaddition reaction
- Adukamparai R. Suresh Babu
- , Akanksha Sharma
- & Ravi Pratap Barnwal
-
Article
| Open Access
Fatty acid binding proteins are novel modulators of synaptic epoxyeicosatrienoic acid signaling in the brain
- Sherrye T. Glaser
- , Kalani Jayanetti
- & Martin Kaczocha
-
Article
| Open Access
Interactions of the male contraceptive target EPPIN with semenogelin-1 and small organic ligands
- Antoniel A. S. Gomes
- , Natália C. M. Santos
- & Erick J. R. Silva
-
Article
| Open Access
MDTOMO method for continuous conformational variability analysis in cryo electron subtomograms based on molecular dynamics simulations
- Rémi Vuillemot
- , Isabelle Rouiller
- & Slavica Jonić
-
Article
| Open Access
Molecular structure of soluble vimentin tetramers
- Pieter-Jan Vermeire
- , Anastasia V. Lilina
- & Sergei V. Strelkov
-
Article
| Open Access
Discovery of andrographolide hit analog as a potent cyclooxygenase-2 inhibitor through consensus MD-simulation, electrostatic potential energy simulation and ligand efficiency metrics
- Priyanka Jain
- , Jitendra Satija
- & C. Sudandiradoss
-
Article
| Open Access
The difference in the cellular uptake of tocopherol and tocotrienol is influenced by their affinities to albumin
- Takashi Nakatomi
- , Mayuko Itaya-Takahashi
- & Kiyotaka Nakagawa
-
Article
| Open Access
Structural insights into thrombolytic activity of destabilase from medicinal leech
- Egor Marin
- , Daniil A. Kornilov
- & Valentin I. Borshchevskiy
-
Article
| Open Access
Molecular simulations of SSTR2 dynamics and interaction with ligands
- Silvia Gervasoni
- , Camilla Guccione
- & Giuliano Malloci
-
Article
| Open Access
GRB2 dimerization mediated by SH2 domain-swapping is critical for T cell signaling and cytokine production
- Aline Sandouk
- , Zhen Xu
- & Jon C. D. Houtman
-
Article
| Open Access
In silico protein engineering shows that novel mutations affecting NAD+ binding sites may improve phosphite dehydrogenase stability and activity
- Soukayna Baammi
- , Rachid Daoud
- & Achraf El Allali
-
Article
| Open Access
Experimental–theoretical study of laccase as a detoxifier of aflatoxins
- Marco Zaccaria
- , William Dawson
- & Babak Momeni
-
Article
| Open Access
Analysis of critical protein–protein interactions of SARS-CoV-2 capping and proofreading molecular machineries towards designing dual target inhibitory peptides
- Fatemeh Arabi-Jeshvaghani
- , Fatemeh Javadi‐Zarnaghi
- & Mohamad Reza Ganjalikhany
-
Article
| Open Access
Brewers’ spent hop revalorization for the production of high added-value cosmetics ingredients with elastase inhibition capacity
- Maria Paredes-Ramos
- , Enma Conde Piñeiro
- & Jose M. Lopez Vilariño
-
Article
| Open Access
Structure-guided insights into potential function of novel genetic variants in the malaria vaccine candidate PfRh5
- Khadidiatou Mangou
- , Adam J. Moore
- & Amy K. Bei
-
Article
| Open Access
GC/MS profiling of essential oils from Bontia daphnoides L., chemometric discrimination, isolation of dehydroepingaione and evaluation of antiviral activity
- Amany A. Thabet
- , Saad Moghannem
- & Abdel Nasser B. Singab
-
Article
| Open Access
Molecular insights on ar-turmerone as a structural, functional and pharmacophoric analogue of synthetic mosquito repellent DEET by comprehensive computational assessment
- Priyashi Rao
- , Dweipayan Goswami
- & Rakesh M. Rawal
-
Article
| Open Access
Prediction of the structural interface between fibroblast growth factor23 and Burosumab using alanine scanning and molecular docking
- Karnpob Kanhasut
- , Kannan Tharakaraman
- & Ram Sasisekharan
-
Article
| Open Access
S-Pred: protein structural property prediction using MSA transformer
- Yiyu Hong
- , Jinung Song
- & Woong-Hee Shin
-
Article
| Open Access
Theoretical studies on RNA recognition by Musashi 1 RNA-binding protein
- Nitchakan Darai
- , Panupong Mahalapbutr
- & Thanyada Rungrotmongkol
-
Article
| Open Access
Imputation-free reconstructions of three-dimensional chromosome architectures in human diploid single-cells using allele-specified contacts
- Yoshito Hirata
- , Arisa H. Oda
- & Kunihiro Ohta
-
Article
| Open Access
A structural homology approach to identify potential cross-reactive antibody responses following SARS-CoV-2 infection
- Joseph R. McGill
- , H. A. Daniel Lagassé
- & Zuben E. Sauna
-
Article
| Open Access
A unique peptide-based pharmacophore identifies an inhibitory compound against the A-subunit of Shiga toxin
- Miho Watanabe-Takahashi
- , Miki Senda
- & Kiyotaka Nishikawa
-
Article
| Open Access
Machine learning/molecular dynamic protein structure prediction approach to investigate the protein conformational ensemble
- Martina Audagnotto
- , Werngard Czechtizky
- & Johan Ulander
-
Article
| Open Access
Dynamic insights into the effects of nonsynonymous polymorphisms (nsSNPs) on loss of TREM2 function
- Raju Dash
- , Yeasmin Akter Munni
- & Il Soo Moon
-
Article
| Open Access
Multiscale mechanical consequences of ocean acidification for cold-water corals
- Uwe Wolfram
- , Marta Peña Fernández
- & Sebastian J. Hennige
-
Article
| Open Access
A database of calculated solution parameters for the AlphaFold predicted protein structures
- Emre Brookes
- & Mattia Rocco
-
Article
| Open Access
First crystal structures of 1-deoxy-d-xylulose 5-phosphate synthase (DXPS) from Mycobacterium tuberculosis indicate a distinct mechanism of intermediate stabilization
- Robin M. Gierse
- , Rick Oerlemans
- & Matthew R. Groves
-
Article
| Open Access
Insights into the structure and function of the human organic anion transporter 1 in lipid bilayer membranes
- Angelika Janaszkiewicz
- , Ágota Tóth
- & Florent Di Meo
-
Article
| Open Access
Enoxaparin augments alpha-1-antitrypsin inhibition of TMPRSS2, a promising drug combination against COVID-19
- Xiyuan Bai
- , Ashley M. Buckle
- & Edward D. Chan
-
Article
| Open Access
Atomistic mechanisms of human TRPA1 activation by electrophile irritants through molecular dynamics simulation and mutual information analysis
- Matthew Habgood
- , David Seiferth
- & Philip C. Biggin
-
Article
| Open Access
Force-enhanced biophysical connectivity of platelet β3 integrin signaling through Talin is predicted by steered molecular dynamics simulations
- Shuixiu Su
- , Yingchen Ling
- & Jianhua Wu
-
Article
| Open Access
Function of SYDE C2-RhoGAP family as signaling hubs for neuronal development deduced by computational analysis
- Zen Kouchi
- & Masaki Kojima
-
Article
| Open Access
Structural and functional insights into ABHD5, a ligand-regulated lipase co-activator
- Yan Yuan Tseng
- , Matthew A. Sanders
- & James G. Granneman
-
Article
| Open Access
Structure of Escherichia coli O157:H7 bacteriophage CBA120 tailspike protein 4 baseplate anchor and tailspike assembly domains (TSP4-N)
- Kinlin L. Chao
- , Xiaoran Shang
- & Osnat Herzberg
-
Article
| Open Access
Structure-based prediction of HDAC6 substrates validated by enzymatic assay reveals determinants of promiscuity and detects new potential substrates
- Julia K. Varga
- , Kelsey Diffley
- & Ora Schueler-Furman
-
Article
| Open Access
The impact of calcitriol and estradiol on the SARS-CoV-2 biological activity: a molecular modeling approach
- Alireza Mansouri
- , Rasoul Kowsar
- & Akio Miyamoto
-
Article
| Open Access
Dynamics of camel and human hemoglobin revealed by molecular simulations
- Amanat Ali
- , Soja Saghar Soman
- & Ranjit Vijayan
-
Article
| Open Access
PEA-15 engages in allosteric interactions using a common scaffold in a phosphorylation-dependent manner
- Joyce Ikedife
- , Jianlin He
- & Yufeng Wei
Identification of Gα12-vs-Gα13-coupling determinants and development of a Gα12/13-coupled designer GPCR