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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
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| Open AccessOptimization of the 4-anilinoquin(az)oline scaffold as epidermal growth factor receptor (EGFR) inhibitors for chordoma utilizing a toxicology profiling assay platform
- Andrew A. Bieberich
- , Tuomo Laitinen
- & Christopher R. M. Asquith
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| Open AccessLarge-scale application of free energy perturbation calculations for antibody design
- Fangqiang Zhu
- , Feliza A. Bourguet
- & Daniel M. Faissol
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| Open AccessQuercetin and luteolin are single-digit micromolar inhibitors of the SARS-CoV-2 RNA-dependent RNA polymerase
- Federico Munafò
- , Elisa Donati
- & Marco De Vivo
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| Open AccessAssessment of mutations on RBD in the Spike protein of SARS-CoV-2 Alpha, Delta and Omicron variants
- Clauber Henrique Souza da Costa
- , Camila Auad Beltrão de Freitas
- & Jerônimo Lameira
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| Open AccessQuantum computational study of chloride attack on chloromethane for chemical accuracy and quantum noise effects with UCCSD and k-UpCCGSD ansatzes
- Hocheol Lim
- , Hyeon-Nae Jeon
- & Kyoung Tai No
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| Open AccessMutational scanning of spike RBD protein for enhanced ACE2 affinity emerging Southeast Asia in the late transmission phase
- Kanchanok Kodchakorn
- , Tawan Chokepaichitkool
- & Prachya Kongtawelert
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| Open AccessRational design and synthesis of a novel BODIPY-based probe for selective imaging of tau tangles in human iPSC-derived cortical neurons
- Alessandro Soloperto
- , Deborah Quaglio
- & Alberto Boffi
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| Open AccessPrediction and molecular field view of drug resistance in HIV-1 protease mutants
- Baifan Wang
- , Yinwu He
- & Zhen Xi
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| Open AccessPE and PET oligomers’ interplay with membrane bilayers
- Joni Järvenpää
- , Milla Perkkiö
- & Maija Lahtela-Kakkonen
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| Open AccessHighly accurate machine learning prediction of crystal point groups for ternary materials from chemical formula
- Abdulmohsen Alsaui
- , Saad M. Alqahtani
- & Fahhad H. Alharbi
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| Open AccessStability of hypothetical AgIICl2 polymorphs under high pressure, revisited: a computational study
- Adam Grzelak
- & Wojciech Grochala
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| Open AccessComputational peptidology approach to the study of the chemical reactivity and bioactivity properties of Aspergillipeptide D, a cyclopentapeptide of marine origin
- Norma Flores-Holguín
- , Juan Frau
- & Daniel Glossman-Mitnik
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| Open AccessEffective prediction of short hydrogen bonds in proteins via machine learning method
- Shengmin Zhou
- , Yuanhao Liu
- & Lu Wang
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| Open AccessIntelligent pharmaceutical patent search on a near-term gate-based quantum computer
- Pei-Hua Wang
- , Jen-Hao Chen
- & Yufeng Jane Tseng
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| Open AccessA theoretical approach on the ability of functionalized gold nanoparticles for detection of Cd2+
- Mohammad Khavani
- , Aliyeh Mehranfar
- & Mohammad Izadyar
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| Open AccessStructural, energetic and lipophilic analysis of SARS-CoV-2 non-structural protein 9 (NSP9)
- Jéssica de O. Araújo
- , Silvana Pinheiro
- & Anderson H. Lima
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| Open AccessPrinciples governing control of aggregation and dispersion of aqueous graphene oxide
- James L. Suter
- & Peter V. Coveney
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| Open AccessTheoretical study of cellulose II nanocrystals with different exposed facets
- Can Leng
- , Kenli Li
- & Keqin Li
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| Open AccessExploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells
- Muhammad Khalid
- , Muhammad Usman Khan
- & Muhammad Safwan Akram
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| Open AccessThe complex build algorithm to set up starting structures of lanthanoid complexes with stereochemical control for molecular modeling
- Gabriel H. L. Munguba
- , Gabriel A. Urquiza-Carvalho
- & Alfredo M. Simas
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| Open AccessEffect of drug metabolism in the treatment of SARS-CoV-2 from an entirely computational perspective
- João Paulo Almirão de Jesus
- , Letícia Cristina Assis
- & Felipe de Almeida La Porta
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| Open AccessExploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds
- Muhammad Khalid
- , Muhammad Usman Khan
- & Muhammad Safwan Akram
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| Open AccessEnzyme modification using mutation site prediction method for enhancing the regioselectivity of substrate reaction sites
- Jinzen Ikebe
- , Munenori Suzuki
- & Tomoshi Kameda
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| Open AccessMajority scoring with backward elimination in PLS for high dimensional spectrum data
- Freeh N. Alenezi
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| Open AccessA multiscale approach for bridging the gap between potency, efficacy, and safety of small molecules directed at membrane proteins
- Rodrigo Aguayo-Ortiz
- , Jeffery Creech
- & L. Michel Espinoza-Fonseca
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| Open AccessA computational study of cooperative binding to multiple SARS-CoV-2 proteins
- Jianing Li
- , Kyle T. McKay
- & Severin T. Schneebeli
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| Open AccessExploring the selectivity of guanine scaffold in anticancer drug development by computational repurposing approach
- D. R. Sherin
- & T. K. Manojkumar
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| Open AccessIdentification of non-classical hCA XII inhibitors using combination of computational approaches for drug design and discovery
- Mohammad M. Al-Sanea
- , Garri Chilingaryan
- & Mohamed A. Abdelgawad
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| Open AccessIdentification of V6.51L as a selectivity hotspot in stereoselective A2B adenosine receptor antagonist recognition
- Xuesong Wang
- , Willem Jespers
- & Hugo Gutiérrez-de-Terán
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| Open AccessAtmospheric reaction of hydrazine plus hydroxyl radical
- Hamed Douroudgari
- , Morteza Vahedpour
- & Fahime Khouini
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| Open AccessIn silico comparison of SARS-CoV-2 spike protein-ACE2 binding affinities across species and implications for virus origin
- Sakshi Piplani
- , Puneet Kumar Singh
- & Nikolai Petrovsky
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| Open AccessChemical insights into the atmospheric oxidation of thiophene by hydroperoxyl radical
- Maryam Seyed Sharifi
- , Hamed Douroudgari
- & Morteza Vahedpour
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| Open AccessEffect of ammonia and water molecule on OH + CH3OH reaction under tropospheric condition
- Mohamad Akbar Ali
- , M. Balaganesh
- & K. C. Lin
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| Open AccessElucidating direct kinase targets of compound Danshen dropping pills employing archived data and prediction models
- Tongxing Wang
- , Lu Liang
- & Yunhui Hu
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| Open AccessCrystal, spectroscopic and quantum mechanics studies of Schiff bases derived from 4-nitrocinnamaldehyde
- Friday E. Ani
- , Collins U. Ibeji
- & Hendrik G. Kruger
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| Open AccessIdentification of novel inhibitors of Keap1/Nrf2 by a promising method combining protein–protein interaction-oriented library and machine learning
- Yugo Shimizu
- , Tomoki Yonezawa
- & Kazuyoshi Ikeda
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| Open AccessIn vivo uptake of antisense oligonucleotide drugs predicted by ab initio quantum mechanical calculations
- Henrik Frydenlund Hansen
- , Nanna Albaek
- & Troels Koch
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| Open AccessN-Glycosylation can selectively block or foster different receptor–ligand binding modes
- Joni Vuorio
- , Jana Škerlová
- & Hector Martinez-Seara
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| Open AccessCryptic-site binding mechanism of medium-sized Bcl-xL inhibiting compounds elucidated by McMD-based dynamic docking simulations
- Gert-Jan Bekker
- , Ikuo Fukuda
- & Narutoshi Kamiya
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| Open AccessComputer-assisted catalyst development via automated modelling of conformationally complex molecules: application to diphosphinoamine ligands
- Sibo Lin
- , Jenna C. Fromer
- & Wei Xu
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| Open AccessCongener-specific partition properties of chlorinated paraffins evaluated with COSMOtherm and gas chromatographic retention indices
- Jort Hammer
- , Hidenori Matsukami
- & Satoshi Endo
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| Open AccessA quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage
- Qi Zhang
- , Abhishek Khetan
- & Süleyman Er
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| Open AccessCompetition between cyclization and unusual Norrish type I and type II nitro-acyl migration pathways in the photouncaging of 1-acyl-7-nitroindoline revealed by computations
- Pierpaolo Morgante
- , Charitha Guruge
- & Roberto Peverati
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| Open AccessUnderstanding structural and molecular properties of complexes of nucleobases and Au13 golden nanocluster by DFT calculations and DFT-MD simulation
- Ghazaleh Hashemkhani Shahnazari
- & Masoud Darvish Ganji
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| Open AccessSelf-diffusion in garnet-type Li7La3Zr2O12 solid electrolytes
- Navaratnarajah Kuganathan
- , Michael J. D. Rushton
- & Alexander Chroneos
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| Open AccessABBV-744 as a potential inhibitor of SARS-CoV-2 main protease enzyme against COVID-19
- Zeynab Fakhar
- , Shama Khan
- & Aijaz Ahmad
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| Open AccessComparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage
- Qi Zhang
- , Abhishek Khetan
- & Süleyman Er
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| Open AccessC-demethylation and 1, 2-amino shift in (E)-2-(1-(3-aminophenyl) ethylidene)hydrazinecarboxamide to (E)-2-(2-aminobenzylidene)hydrazinecarboxamide and their applications
- M. Sennappan
- , Sinosh Skariyachan
- & Shubha Shridhar Gunaga