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| Open AccessExploring the potential of Ziziphus nummularia and luteolin-7-O-glucoside as tubulin inhibitors in cancer therapy and survival
- Sahar Saleh Alghamdi
- , Sara Abdulaziz Alghashem
- & Ishrat Rahman
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| Open AccessShear-activation of mechanochemical reactions through molecular deformation
- Fakhrul H. Bhuiyan
- , Yu-Sheng Li
- & Ashlie Martini
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| Open AccessMolecular modelling of fullerene C60 functionalized by nitric oxide for use in biological environment
- Omid Moztarzadeh
- , Morteza Jamshidi
- & Vaclav Babuska
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| Open AccessVerification labels for rovibronic quantum-state energy uncertainties
- Péter Árendás
- , Tibor Furtenbacher
- & Attila G. Császár
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| Open AccessLC–MS profiling, in vitro and in silico C-ABL kinase inhibitory approach to identify potential anticancer agents from Dalbergia sissoo leaves
- Hem N. Naik
- , Dilip Kanjariya
- & Smita Jauhari
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| Open AccessQuantum DFT studies on the drug delivery of favipiravir using pristine and functionalized chitosan nanoparticles
- Sheyda Ataei
- , Ebrahim Nemati-Kande
- & Aidin Bahrami
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| Open AccessExploring the role of cyclodextrins as a cholesterol scavenger: a molecular dynamics investigation of conformational changes and thermodynamics
- Mokhtar Ganjali Koli
- & Federico Fogolari
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| Open AccessEffect of alkali metals on physical and spectroscopic properties of cellulose
- Ahmed Refaat
- , Hanan Elhaes
- & Medhat A. Ibrahim
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| Open AccessElectronic properties and optical spectra of donor–acceptor conjugated organic polymers
- Chandra Shekar Sarap
- , Yashpal Singh
- & Neeraj Rai
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| Open Access1,3-Diphenylureido hydroxamate as a promising scaffold for generation of potent antimalarial histone deacetylase inhibitors
- Maurício T. Tavares
- , Arne Krüger
- & Roberto Parise-Filho
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| Open AccessMachine learning molecular dynamics reveals the structural origin of the first sharp diffraction peak in high-density silica glasses
- Keita Kobayashi
- , Masahiko Okumura
- & Kentaro Suzuya
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| Open AccessIn silico design and cell-based evaluation of two dual anti breast cancer compounds targeting Bcl-2 and GPER
- Loreley-A. Morelos-Garnica
- , Sonia Guzmán-Velázquez
- & José Correa-Basurto
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| Open AccessTheoretical study on the glycosidic C–C bond cleavage of 3’’-oxo-puerarin
- Jongkeun Choi
- , Yongho Kim
- & Jaehong Han
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| Open AccessMeta-learning for transformer-based prediction of potent compounds
- Hengwei Chen
- & Jürgen Bajorath
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| Open AccessComputational redesign of Beta-27 Fab with substantially better predicted binding affinity to the SARS-CoV-2 Omicron variant than human ACE2 receptor
- Wantanee Treewattanawong
- , Thassanai Sitthiyotha
- & Surasak Chunsrivirot
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| Open AccessTheoretical investigation of tube-like supramolecular structures formed through bifurcated lithium bonds
- Forough Rezaie
- & Siamak Noorizadeh
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| Open AccessEvaluating the appropriateness of γ-graphyne derivatives as electrode materials for supercapacitors
- Mahsa Abbasi Kenarsari
- , Mohsen Vafaee
- & Seyyed Morteza Mousavi Khoshdel
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| Open AccessStructural dynamics influences the antibacterial activity of a cell-penetrating peptide (KFF)3K
- Julia Macyszyn
- , Piotr Chyży
- & Joanna Trylska
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| Open AccessInsights into the estimation of surface tensions of mixtures based on designable green materials using an ensemble learning scheme
- Reza Soleimani
- & Amir Hossein Saeedi Dehaghani
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| Open AccessStructure-based modeling of critical micelle concentration (CMC) of anionic surfactants in brine using intelligent methods
- Danial Abooali
- & Reza Soleimani
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| Open AccessUnderstanding H-aggregates crystallization induced emissive behavior: insights from theory
- Huixue Li
- , Lingling Lv
- & Zhifeng Li
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| Open AccessDerivation of mathematical closed form expressions for certain irregular topological indices of 2D nanotubes
- Asad Ullah
- , Shahid Zaman
- & Melaku Berhe Belay
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| Open AccessInsights from molecular dynamics and DFT calculations into the interaction of 1,4-benzodiazepines with 2-hydroxypropyl-βCD in a theoretical study
- Mokhtar Ganjali Koli
- , Rahime Eshaghi Malekshah
- & Hossein Hajiabadi
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| Open AccessEffect of cetrimonium carrier micelles on bacterial membranes and extracellular DNA, an in silico study
- Jhonatan Soto Puelles
- , Mahdi Ghorbani
- & Maria Forsyth
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| Open AccessDesigning highly potent compounds using a chemical language model
- Hengwei Chen
- & Jürgen Bajorath
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| Open AccessCBD hydroxyquinone photo-isomerises to a highly reactive intermediate
- Brodie. J. Thomson
- , Summer Hanna
- & Glenn M. Sammis
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| Open AccessDifferences in learning characteristics between support vector machine and random forest models for compound classification revealed by Shapley value analysis
- Friederike Maite Siemers
- & Jürgen Bajorath
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| Open AccessMathematical analysis and molecular descriptors of two novel metal–organic models with chemical applications
- Shahid Zaman
- , Mehwish Jalani
- & Ghulamullah Saeedi
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| Open AccessMolecular simulations of SSTR2 dynamics and interaction with ligands
- Silvia Gervasoni
- , Camilla Guccione
- & Giuliano Malloci
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| Open AccessAntibiotic-sterol interactions provide insight into the selectivity of natural aromatic analogues of amphotericin B and their photoisomers
- Julia Borzyszkowska-Bukowska
- , Jacek Czub
- & Tomasz Laskowski
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| Open AccessInducing high exo selectivity in Diels–Alder reaction by dimethylborane substituent: a DFT study
- Davood Taherinia
- & Alireza Fattahi
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| Open AccessDesign of ionic liquids containing glucose and choline as drug carriers, finding the link between QM and MD studies
- Sepideh Kalhor
- & Alireza Fattahi
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| Open AccessQuantitative structure–activity relationship modeling for predication of inhibition potencies of imatinib derivatives using SMILES attributes
- Hamideh Hamzehali
- , Shahram Lotfi
- & Parvin Kumar
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| Open AccessDesign, synthesis, in vitro, in silico, and SAR studies of flavone analogs towards anti-dengue activity
- Apinya Patigo
- , Kowit Hengphasatporn
- & Tanatorn Khotavivattana
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| Open AccessThe dominant nature of Herzberg–Teller terms in the photophysical description of naphthalene compared to anthracene and tetracene
- Anjay Manian
- & Salvy P. Russo
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| Open AccessPrecisely predicting the 1H and 13C NMR chemical shifts in new types of nerve agents and building spectra database
- Keunhong Jeong
- , Tae In Ryu
- & Hey Jin Jeong
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| Open AccessLipid-A-dependent and cholesterol-dependent dynamics properties of liposomes from gram-negative bacteria in ESKAPE
- Juan Felipe Franco-Gonzalez
- , Alejandra Matamoros-Recio
- & Sonsoles Martin-Santamaria
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| Open AccessElectronic fluctuation difference between trimethylamine N-oxide and tert-butyl alcohol in water
- Nahoko Kuroki
- , Yukina Uchino
- & Hirotoshi Mori
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| Open AccessImpact of a single water molecule on the atmospheric oxidation of thiophene by hydroperoxyl radical
- Hamed Douroudgari
- , Maryam Seyed Sharifi
- & Morteza Vahedpour
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| Open AccessWide-range IR spectra of diarylethene derivatives and their simulation using the density functional theory
- Arkadiusz Jarota
- , Daria Drwal
- & Ewa Pastorczak
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| Open AccessMolecular dynamics on quantum annealers
- Igor Gaidai
- , Dmitri Babikov
- & Pavel A. Dub
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| Open AccessMISPR: an open-source package for high-throughput multiscale molecular simulations
- Rasha Atwi
- , Matthew Bliss
- & Nav Nidhi Rajput
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| Open AccessTheoretical studies on donor–acceptor based macrocycles for organic solar cell applications
- Sheik Haseena
- & Mahesh Kumar Ravva
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| Open AccessA universal similarity based approach for predictive uncertainty quantification in materials science
- Vadim Korolev
- , Iurii Nevolin
- & Pavel Protsenko
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| Open AccessMulti-spectroscopic, thermodynamic, and molecular docking/dynamic approaches for characterization of the binding interaction between calf thymus DNA and palbociclib
- Galal Magdy
- , Moataz A. Shaldam
- & Heba Elmansi
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| Open AccessNovel covalent and non-covalent complex-based pharmacophore models of SARS-CoV-2 main protease (Mpro) elucidated by microsecond MD simulations
- Yasser Hayek-Orduz
- , Andrés Felipe Vásquez
- & Andrés Fernando González Barrios
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| Open AccessNucleation and growth of gold nanoparticles in the presence of different surfactants. A dissipative particle dynamics study
- Rosa Suárez-López
- , Víctor F. Puntes
- & Carlos Jaime
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| Open AccessAbsolute binding free energy calculations improve enrichment of actives in virtual compound screening
- Mudong Feng
- , Germano Heinzelmann
- & Michael K. Gilson
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| Open Access(+)-Usnic acid and its salts, inhibitors of SARS‐CoV‐2, identified by using in silico methods and in vitro assay
- Eunseok Oh
- , Weihong Wang
- & Heonjoong Kang