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| Open AccessAn ab initio molecular dynamics investigation of the behaviour of amorphous substances in anodic aluminium oxide under electric field
- Zeyu An
- , Shiyang Sun
- & Binghai Dong
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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 AccessEnhancing ReaxFF for molecular dynamics simulations of lithium-ion batteries: an interactive reparameterization protocol
- Paolo De Angelis
- , Roberta Cappabianca
- & Eliodoro Chiavazzo
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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 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 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 AccessA theoretical probe into the separation of CO2/CH4/N2 mixtures with polysulfone/polydimethylsiloxane–nano zinc oxide MMM
- Reza Soleimani
- & Amir Hossein Saeedi Dehaghani
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| Open AccessThe interactions of monomeric acridines and unsymmetrical bisacridines (UAs) with DNA duplexes: an insight provided by NMR and MD studies
- Tomasz Laskowski
- , Michał Kosno
- & Zofia Mazerska
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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 AccessElectronic fluctuation difference between trimethylamine N-oxide and tert-butyl alcohol in water
- Nahoko Kuroki
- , Yukina Uchino
- & Hirotoshi Mori
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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 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 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 AccessElectrochemical and computational estimations of cephalosporin drugs as eco-friendly and efficient corrosion inhibitors for aluminum in alkaline solution
- Hanaa A. Mohamedien
- , Soha M. Kamal
- & Mohamed M. El-Deeb
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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 AccessWater clusters and density fluctuations in liquid water based on extended hierarchical clustering methods
- Yitian Gao
- , Hongwei Fang
- & Yixuan Feng
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| Open AccessAtomic-scale interactions between quorum sensing autoinducer molecules and the mucoid P. aeruginosa exopolysaccharide matrix
- Oliver J. Hills
- , Chin W. Yong
- & Helen F. Chappell
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| Open AccessFast evaluation technique for the shear viscosity and ionic conductivity of electrolyte solutions
- Takeshi Baba
- , Seiji Kajita
- & Nobuko Ohba
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| Open AccessAb initio studies of magnetism and topology in solid Pd-rich \({\varvec{a}}\)-PdSi alloys
- Isaías Rodríguez
- , Renela M. Valladares
- & Ariel A. Valladares
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| Open AccessPE and PET oligomers’ interplay with membrane bilayers
- Joni Järvenpää
- , Milla Perkkiö
- & Maija Lahtela-Kakkonen
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Article
| 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 AccessTheoretical study of cellulose II nanocrystals with different exposed facets
- Can Leng
- , Kenli Li
- & Keqin Li
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| Open AccessMolecular rationale for SARS-CoV-2 spike circulating mutations able to escape bamlanivimab and etesevimab monoclonal antibodies
- Erik Laurini
- , Domenico Marson
- & Sabrina Pricl
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| Open AccessDeciphering the molecular mechanism of water boiling at heterogeneous interfaces
- Konstantinos Karalis
- , Dirk Zahn
- & Sergey V. Churakov
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| Open AccessMolecular dynamics study on structural and atomic evolution between Au and Ni nanoparticles through coalescence
- Bangquan Li
- , Jing Li
- & Yimin Cui
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| Open AccessThe effect of protein mutations on drug binding suggests ensuing personalised drug selection
- Shunzhou Wan
- , Deepak Kumar
- & Peter V. Coveney
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| Open AccessControlling water-mediated interactions by designing self-assembled monolayer coatings
- Hsieh Chen
- & S. Sherry Zhu
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| Open AccessVibrational resonant inelastic X-ray scattering in liquid acetic acid: a ruler for molecular chain lengths
- Viktoriia Savchenko
- , Iulia Emilia Brumboiu
- & Victor Ekholm
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| Open AccessHydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy
- Deepak Ojha
- & Thomas D. Kühne
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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 AccessMultiscale simulation of the focused electron beam induced deposition process
- Pablo de Vera
- , Martina Azzolini
- & Andrey V. Solov’yov
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| Open AccessSpecifically bound BZIP transcription factors modulate DNA supercoiling transitions
- Johanna Hörberg
- & Anna Reymer
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| Open AccessAn allosteric interaction controls the activation mechanism of SHP2 tyrosine phosphatase
- Massimiliano Anselmi
- & Jochen S. Hub
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| Open AccessAtmospheric reaction of methyl mercaptan with hydroxyl radical as an acid rain primary agent
- Hamed Douroudgari
- , Morteza Vahedpour
- & Samane Mohammadi
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| Open AccessNew insights on human IRE1 tetramer structures based on molecular modeling
- Antonio Carlesso
- , Johanna Hörberg
- & Leif A. Eriksson
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| Open AccessInsights on small molecule binding to the Hv1 proton channel from free energy calculations with molecular dynamics simulations
- Victoria T. Lim
- , Andrew D. Geragotelis
- & Douglas J. Tobias
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| Open AccessA strong preference for the TA/TA dinucleotide step discovered for an acridine-based, potent antitumor dsDNA intercalator, C-1305: NMR-driven structural and sequence-specificity studies
- Tomasz Laskowski
- , Witold Andrałojć
- & Zofia Gdaniec
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| Open AccessCellular polyamines condense hyperphosphorylated Tau, triggering Alzheimer’s disease
- Stefan M. Ivanov
- , Mariyana Atanasova
- & Irini A. Doytchinova
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| Open AccessLong-range Regulation of Partially Folded Amyloidogenic Peptides
- Shayon Bhattacharya
- , Liang Xu
- & Damien Thompson
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| Open AccessComparative Analyses of the Conformational Dynamics Between the Soluble and Membrane-Bound Cytokine Receptors
- Chao-Yie Yang
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| Open AccessInitial pyrolysis mechanism and product formation of cellulose: An Experimental and Density functional theory(DFT) study
- Qing Wang
- , Hao Song
- & Shipeng Sun
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| Open AccessQuantum dynamics studies of isotope effects in the Mg+(3p) + HD → MgH+/MgD+ + D/H insertion reaction
- Ye Mao
- , Jiuchuang Yuan
- & Maodu Chen
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| Open AccessStructural origins of the Mixed Alkali Effect in Alkali Aluminosilicate Glasses: Molecular Dynamics Study and its Assessment
- Federica Lodesani
- , Maria Cristina Menziani
- & Alfonso Pedone
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| Open AccessCrystal Morphology Prediction and Anisotropic Evolution of 1,1-Diamino-2,2-dinitroethylene (FOX-7) by Temperature Tuning
- Liang Song
- , Feng-Qi Zhao
- & Cai-Chao Ye
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| Open AccessDesign and Molecular dynamic Investigations of 7,8-Dihydroxyflavone Derivatives as Potential Neuroprotective Agents Against Alpha-synuclein
- Thangavel Mohankumar
- , Vivek Chandramohan
- & Namasivayam Elangovan