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| Open AccessSalvianolic acids from antithrombotic Traditional Chinese Medicine Danshen are antagonists of human P2Y1 and P2Y12 receptors
- Xuyang Liu
- , Zhan-Guo Gao
- & Suwen Zhao
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| Open AccessStructure-guided Discovery of Dual-recognition Chemibodies
- Alan C. Cheng
- , Elizabeth M. Doherty
- & Zhulun Wang
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| Open AccessThe role of cations in the interactions between anionic N-heterocycles and SO2
- Chenchen Li
- , Dongmei Lu
- & Chao Wu
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| Open AccessExamining a Thermodynamic Order Parameter of Protein Folding
- Song-Ho Chong
- & Sihyun Ham
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| Open AccessHigh throughput evaluation of macrocyclization strategies for conformer stabilization
- Dan Sindhikara
- & Ken Borrelli
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| Open AccessErythromycin leads to differential protein expression through differences in electrostatic and dispersion interactions with nascent proteins
- Nguyen Hoang Linh
- , Pham Dang Lan
- & Mai Suan Li
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| Open AccessA molecular dynamics simulation study decodes the Zika virus NS5 methyltransferase bound to SAH and RNA analogue
- Chih-Hung Chuang
- , Shean-jaw Chiou
- & Yeng-Tseng Wang
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| Open AccessSolvent Composition Drives the Rebinding Kinetics of Nitric Oxide to Microperoxidase
- Padmabati Mondal
- & Markus Meuwly
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| Open AccessPredicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation
- Laura Pérez-Benito
- , Henrik Keränen
- & Gary Tresadern
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| Open AccessDirectional preparation of anticoagulant-active sulfated polysaccharides from Enteromorpha prolifera using artificial neural networks
- Jiefen Cui
- , Yinping Li
- & Peng Wang
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| Open AccessReliable charge assessment on encapsulated fragment for endohedral systems
- A. J. Stasyuk
- , M. Solà
- & A. A. Voityuk
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| Open AccessDopamine D3 receptor antagonist reveals a cryptic pocket in aminergic GPCRs
- Noelia Ferruz
- , Stefan Doerr
- & Gianni De Fabritiis
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| Open AccessA Computational Assay of Estrogen Receptor α Antagonists Reveals the Key Common Structural Traits of Drugs Effectively Fighting Refractory Breast Cancers
- Matic Pavlin
- , Angelo Spinello
- & Alessandra Magistrato
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| Open AccessComputational and biological profile of boronic acids for the detection of bacterial serine- and metallo-β-lactamases
- Matteo Santucci
- , Francesca Spyrakis
- & Maria Paola Costi
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| Open AccessInhibition of human kynurenine aminotransferase isozymes by estrogen and its derivatives
- Gayan S. Jayawickrama
- , Alireza Nematollahi
- & W. Bret Church
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| Open AccessComprehensive analysis of the catalytic and structural properties of a mu-class glutathione s-transferase from Fasciola gigantica
- Jupitara Kalita
- , Rohit Shukla
- & Timir Tripathi
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| Open AccessMechanistic Insights into the Reaction of Chlorination of Tryptophan Catalyzed by Tryptophan 7-Halogenase
- Tatyana G. Karabencheva-Christova
- , Juan Torras
- & Christo Z. Christov
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| Open AccessComputational insights for the hydride transfer and distinctive roles of key residues in cholesterol oxidase
- Li-Juan Yu
- , Emily Golden
- & Amir Karton
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| Open AccessElectrostatic Map Of Proteasome α-Rings Encodes The Design of Allosteric Porphyrin-Based Inhibitors Able To Affect 20S Conformation By Cooperative Binding
- Antonio Di Dato
- , Alessandra Cunsolo
- & Massimo Coletta
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| Open AccessNew Hybrid Hydrazinyl Thiazole Substituted Chromones: As Potential α-Amylase Inhibitors and Radical (DPPH & ABTS) Scavengers
- Uzma Salar
- , Khalid Mohammed Khan
- & Shahnaz Perveen
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Article
| Open AccessHeterolytic Splitting of Molecular Hydrogen by Frustrated and Classical Lewis Pairs: A Unified Reactivity Concept
- Gabriella Skara
- , Freija De Vleeschouwer
- & Balazs Pinter
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| Open AccessNew insight on the structural features of the cytotoxic auristatins MMAE and MMAF revealed by combined NMR spectroscopy and quantum chemical modelling
- Mikael P. Johansson
- , Hannu Maaheimo
- & Filip S. Ekholm
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| Open AccessComputational study on single molecular spectroscopy of tyrosin-glycine, tryptophane-glycine and glycine-tryptophane
- Bing Yang
- , Shixue Liu
- & Zijing Lin
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| Open AccessNon-empirical atomistic dipole-interaction-model for quantum plasmon simulation of nanoparticles
- Jaechang Lim
- , Sungwoo Kang
- & Seol Ryu
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| Open AccessStructure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies
- Ricardo J. Ferreira
- , Cátia A. Bonito
- & Daniel J. V. A. dos Santos
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| Open AccessFunctional Group Effects on the Photoelectronic Properties of MXene (Sc2CT2, T = O, F, OH) and Their Possible Photocatalytic Activities
- Kuangwei Xiong
- , Peihong Wang
- & Xin Xu
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Article
| Open AccessStructural Insight into Inhibition of CsrA-RNA Interaction Revealed by Docking, Molecular Dynamics and Free Energy Calculations
- Xiaodong Ren
- , Rui Zeng
- & Changwei Wang
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| Open AccessDinuclear Metal-Mediated Homo Base Pairs with Metallophilic Interactions: Theoretical Studies of G2M2 2+ (M = Cu, Ag, and Au) Ions
- Guo-Jin Cao
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| Open AccessTransition state-based ST6Gal I inhibitors: Mimicking the phosphodiester linkage with a triazole or carbamate through an enthalpy-entropy compensation
- Andrew P. Montgomery
- , Danielle Skropeta
- & Haibo Yu
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Article
| Open AccessCombined x-ray crystallography and computational modeling approach to investigate the Hsp90 C-terminal peptide binding to FKBP51
- Rajnish Kumar
- , Martin Moche
- & Pavel F. Pavlov
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Article
| Open AccessIdentification of a Different Agonist-Binding Site and Activation Mechanism of the Human P2Y1 Receptor
- Yang Li
- , Can Yin
- & Jianping Lin
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Article
| Open AccessPacking topology in crystals of proteins and small molecules: a comparison
- Oliviero Carugo
- , Olga A. Blatova
- & Davide M. Proserpio
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Article
| Open AccessGeometry Optimization with Machine Trained Topological Atoms
- François Zielinski
- , Peter I. Maxwell
- & Paul L. A. Popelier
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| Open AccessNew molecular insights into the tyrosyl-tRNA synthase inhibitors: CoMFA, CoMSIA analyses and molecular docking studies
- Shengrong Li
- , Jilin Fan
- & Pinghua Sun
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Article
| Open AccessDynamic and Kinetic Elements of µ-Opioid Receptor Functional Selectivity
- Abhijeet Kapoor
- , Gerard Martinez-Rosell
- & Marta Filizola
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| Open AccessNovel selective, potent naphthyl TRPM8 antagonists identified through a combined ligand- and structure-based virtual screening approach
- Andrea R. Beccari
- , Marica Gemei
- & Giulio Vistoli
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| Open AccessNew compounds identified through in silico approaches reduce the α-synuclein expression by inhibiting prolyl oligopeptidase in vitro
- Raj Kumar
- , Rohit Bavi
- & Keun Woo Lee
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| Open AccessEmergence of Alternative Structures in Amyloid Beta 1-42 Monomeric Landscape by N-terminal Hexapeptide Amyloid Inhibitors
- Srirupa Chakraborty
- & Payel Das
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| Open AccessAnesthetic Alterations of Collective Terahertz Oscillations in Tubulin Correlate with Clinical Potency: Implications for Anesthetic Action and Post-Operative Cognitive Dysfunction
- Travis J. A. Craddock
- , Philip Kurian
- & Jack A. Tuszynski
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| Open AccessIbuprofen and ketoprofen potentiate UVA-induced cell death by a photosensitization process
- Emmanuelle Bignon
- , Marco Marazzi
- & Antonio Monari
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| Open AccessM-Polynomials and topological indices of V-Phenylenic Nanotubes and Nanotori
- Young Chel Kwun
- , Mobeen Munir
- & Shin Min Kang
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| Open AccessDirect Learning Hidden Excited State Interaction Patterns from ab initio Dynamics and Its Implication as Alternative Molecular Mechanism Models
- Fang Liu
- , Likai Du
- & Jun Gao
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| Open AccessSelective inhibition mechanism of RVX-208 to the second bromodomain of bromo and extraterminal proteins: insight from microsecond molecular dynamics simulations
- Qianqian Wang
- , Ying Li
- & Xiaojun Yao
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| Open AccessDilution of whisky – the molecular perspective
- Björn C. G. Karlsson
- & Ran Friedman
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| Open AccessA new method to investigate the catalytic mechanism of YhdE pyrophosphatase by using a pyrophosphate fluorescence probe
- Qingya Shen
- , Hongwei Tan
- & Zongchao Jia
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| Open AccessLigand binding modes from low resolution GPCR models and mutagenesis: chicken bitter taste receptor as a test-case
- Antonella Di Pizio
- , Louisa-Marie Kruetzfeldt
- & Masha Y. Niv
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| Open AccessStructural Properties of Human IAPP Dimer in Membrane Environment Studied by All-Atom Molecular Dynamics Simulations
- Na Liu
- , Mojie Duan
- & Minghui Yang
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Article
| Open AccessThermodynamics of camphor migration in cytochrome P450cam by atomistic simulations
- J. Rydzewski
- & W. Nowak
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| Open AccessAntioxidant Activity of Quercetin and Its Glucosides from Propolis: A Theoretical Study
- Yan-Zhen Zheng
- , Geng Deng
- & Rong-Cai Lai