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| Open AccessA theoretical, dynamical evaluation method of the steric hindrance in nitroxide radicals using transition states of model reactions
- Yudai Yamazaki
- , Jun Naganuma
- & Hiroaki Gotoh
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| Open AccessEffects of a remote mutation from the contact paratope on the structure of CDR-H3 in the anti-HIV neutralizing antibody PG16
- Hiroko X. Kondo
- , Ryo Kiribayashi
- & Yu Takano
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| Open AccessConversion of methane to benzene in CVI by density functional theory study
- Kun Li
- , Hejun Li
- & Qiang Song
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| Open AccessTowards Rational Computational Engineering of Psychrophilic Enzymes
- Jaka Sočan
- , Geir Villy Isaksen
- & Johan Åqvist
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| Open AccessAtomistic simulation of carbohydrate-protein complex formation: Hevein-32 domain
- Charles Oluremi Solanke
- , Dalibor Trapl
- & Vojtěch Spiwok
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| Open AccessElucidating the correlations between cancer initiation times and lifetime cancer risks
- Hamid Teimouri
- , Maria P. Kochugaeva
- & Anatoly B. Kolomeisky
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| Open AccessTranslocation through a narrow pore under a pulling force
- Mohammadreza Niknam Hamidabad
- & Rouhollah Haji Abdolvahab
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| Open AccessComputational screening of nanoparticles coupling to Aβ40 peptides and fibrils
- Soumyo Sen
- , Lela Vuković
- & Petr Král
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| Open AccessA Barrierless Pathway Accessing the C9H9 and C9H8 Potential Energy Surfaces via the Elementary Reaction of Benzene with 1-Propynyl
- Aaron M. Thomas
- , Srinivas Doddipatla
- & Alexander M. Mebel
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| Open AccessPrediction of Absorption Spectrum Shifts in Dyes Adsorbed on Titania
- Vishwesh Venkatraman
- , Amsalu Efrem Yemene
- & John de Mello
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| Open AccessUnderstanding allosteric interactions in hMLKL protein that modulate necroptosis and its inhibition
- Nupur Bansal
- , Simone Sciabola
- & Govinda Bhisetti
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| Open AccessInvestigation of protein-protein interactions and hot spot region between PD-1 and PD-L1 by fragment molecular orbital method
- Hocheol Lim
- , Jungho Chun
- & Kyoung Tai No
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| Open AccessStochastic and Heterogeneous Cancer Cell Migration: Experiment and Theory
- Taejin Kwon
- , Ok-Seon Kwon
- & Bong June Sung
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| Open AccessComputational and NMR studies of RNA duplexes with an internal pseudouridine-adenosine base pair
- Indrajit Deb
- , Łukasz Popenda
- & Ryszard Kierzek
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| Open AccessNanoplastics can change the secondary structure of proteins
- Oldamur Hollóczki
- & Sascha Gehrke
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| Open AccessCO3+1 network formation in ultra-high pressure carbonate liquids
- Martin Wilding
- , Paul A. Bingham
- & John B. Parise
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| Open AccessStructure, Dynamics, and Wettability of Water at Metal Interfaces
- Suji Gim
- , Kang Jin Cho
- & Hyungjun Kim
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| Open AccessThe encapsulation selectivity for anionic fission products imparted by an electride
- Navaratnarajah Kuganathan
- , Alexander Chroneos
- & Robin W. Grimes
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| Open AccessProbing the dynamic stalk region of the ribosome using solution NMR
- Xiaolin Wang
- , John P. Kirkpatrick
- & John Christodoulou
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| Open AccessThe inhibition effect mechanisms of four scale inhibitors on the formation and crystal growth of CaCO3 in solution
- Changjun Li
- , Chaoyi Zhang
- & Wuping Zhang
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| Open AccessPrediction of MAYV peptide antigens for immunodiagnostic tests by immunoinformatics and molecular dynamics simulations
- Roger Luiz Rodrigues
- , Gabriela De Lima Menezes
- & Roosevelt Alves Da Silva
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| Open AccessAssessment of the VDW interaction converting DMAPS from the thermal-motion form to the hydrogen-bonded form
- Masae Takahashi
- , Hiroshi Matsui
- & Nobuyuki Morimoto
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Article
| Open AccessMolecular-scale modeling of light emission by combustion: An ab initio study
- Yoshiyuki Miyamoto
- & Tokutaro Komatsu
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| Open AccessElectronic Properties of Linear and Cyclic Boron Nanoribbons from Thermally-Assisted-Occupation Density Functional Theory
- Sonai Seenithurai
- & Jeng-Da Chai
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| Open AccessRole of Hydrogen Bonding in Green Fluorescent Protein-like Chromophore Emission
- Li Yang
- , Shifeng Nian
- & Jun Jiang
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| Open AccessTheoretical study of the adsorption characteristics and the environmental influence of ornidazole on the surface of photocatalyst TiO2
- Ruolan Tan
- , Zhongjian Lv
- & Laicai Li
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| Open AccessImpact of local composition on the energetics of E-centres in Si1−xGex alloys
- Stavros-Richard G. Christopoulos
- , Navaratnarajah Kuganathan
- & Alexander Chroneos
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| Open AccessC70 Fullerene Cage as a Novel Catalyst for Efficient Proton Transfer Reactions between Small Molecules: A Theoretical study
- Pradeep R. Varadwaj
- , Arpita Varadwaj
- & Helder M. Marques
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| Open AccessTradeoffs and Compatibilities of Chemical Properties in CpHqFrOs System
- Yasuharu Okamoto
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| Open AccessInsight into Fluorocarbon Adsorption in Metal-Organic Frameworks via Experiments and Molecular Simulations
- Dushyant Barpaga
- , Van T. Nguyen
- & Liem X. Dang
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| Open AccessAtomistic mechanisms underlying the activation of the G protein-coupled sweet receptor heterodimer by sugar alcohol recognition
- Panupong Mahalapbutr
- , Nitchakan Darai
- & Thanyada Rungrotmongkol
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Article
| Open AccessEnhancement of the local asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse
- Hossam Elgabarty
- , Naveen Kumar Kaliannan
- & Thomas D. Kühne
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| Open AccessEnergetic, Structural and Dynamic Properties of Nucleobase-Urea Interactions that Aid in Urea Assisted RNA Unfolding
- Tanashree Jaganade
- , Aditya Chattopadhyay
- & U. Deva Priyakumar
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| Open AccessExcited States and Optical Properties of Hydrogen-Passivated Rectangular Graphenes: A Computational Study
- Deepak Kumar Rai
- & Alok Shukla
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| Open AccessThe asymmetry of plasma membranes and their cholesterol content influence the uptake of cisplatin
- Timothée Rivel
- , Christophe Ramseyer
- & Semen Yesylevskyy
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| Open AccessA facile approach to calculating superconducting transition temperatures in the bismuth solid phases
- Isaías Rodríguez
- , David Hinojosa-Romero
- & Ariel A. Valladares
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| Open AccessTheoretical analysis on thermodynamic stability of chignolin
- Tomonari Sumi
- & Kenichiro Koga
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| Open AccessNorcorrole as a Delocalized, Antiaromatic System
- Jeanet Conradie
- , Cina Foroutan-Nejad
- & Abhik Ghosh
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| Open AccessThermochemistry and Kinetics of the Thermal Degradation of 2-Methoxyethanol as Possible Biofuel Additives
- Mohamed A. Abdel-Rahman
- , Nessreen Al-Hashimi
- & Ahmed M. El-Nahas
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| Open AccessDefects, dopants and Mg diffusion in MgTiO3
- Navaratnarajah Kuganathan
- , Poobalasuntharam Iyngaran
- & Alexander Chroneos
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| Open AccessMerits and pitfalls of conventional and covalent docking in identifying new hydroxyl aryl aldehyde like compounds as human IRE1 inhibitors
- Antonio Carlesso
- , Chetan Chintha
- & Leif A. Eriksson
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| Open AccessProbing the Solute-Solvent Interaction of an Azo-Bonded Prodrug in Neat and Binary Media: Combined Experimental and Computational Study
- Abdulilah Dawoud Bani-Yaseen
- , Amina S. Al-Jaber
- & Heba M. Ali
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| Open AccessElectronic Properties of Möbius Cyclacenes Studied by Thermally-Assisted-Occupation Density Functional Theory
- Jui-Hui Chung
- & Jeng-Da Chai
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| Open AccessDefects, Lithium Mobility and Tetravalent Dopants in the Li3NbO4 Cathode Material
- Navaratnarajah Kuganathan
- , Apostolos Kordatos
- & Alexander Chroneos
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| Open AccessArtificial neural networks for density-functional optimizations in fermionic systems
- Caio A. Custódio
- , Érica R. Filletti
- & Vivian V. França
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| Open AccessStructural analysis of a calix[4]arene-based Platonic Micelle
- Efstratios Mylonas
- , Naoto Yagi
- & Tadashi Okobira
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| Open AccessEffect of Chemical Permeation Enhancers on Skin Permeability: In silico screening using Molecular Dynamics simulations
- Rakesh Gupta
- , Dwadasi Balarama Sridhar
- & Samir Mitragotri
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| Open AccessStructural and electronic properties of Mo6S3I6 nanowires by newly proposed theoretical compositional ordering
- You Kyoung Chung
- , Weon-Gyu Lee
- & Joonsuk Huh
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| Open AccessProline 411 biases the conformation of the intrinsically disordered plant UVR8 photoreceptor C27 domain altering the functional properties of the peptide
- Min Wu
- , Daniel Farkas
- & Åke Strid