The NCIWEB Server: A Novel Implementation of the Noncovalent Interactions Index for Biomolecular Systems.
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[1] A. Genoni,et al. Extracting Quantitative Information at Quantum Mechanical Level from Noncovalent Interaction Index Analyses. , 2023, Journal of chemical theory and computation.
[2] G. Cisneros,et al. Impact of Remdesivir Incorporation along the Primer Strand on SARS-CoV-2 RNA-Dependent RNA Polymerase , 2022, J. Chem. Inf. Model..
[3] Zhongwei Li,et al. Observing non-covalent interactions in experimental electron density for macromolecular systems: A novel perspective for protein–ligand interaction research , 2022, bioRxiv.
[4] K. Hayakawa,et al. Changes in Protein Non-Covalent Bonds and Aggregate Size during Dough Formation , 2020, Foods.
[5] P. Merino,et al. Enantio- and Diastereoselective Nucleophilic Addition of N-tert-Butylhydrazones to Isoquinolinium Ions through Anion-Binding Catalysis. , 2020, Angewandte Chemie.
[6] Alessandra Carbone,et al. NCIPLOT and the analysis of noncovalent interactions using the reduced density gradient , 2020 .
[7] Y. Maday,et al. NCIPLOT4: fast, robust and quantitative analysis of noncovalent interactions. , 2020, Journal of chemical theory and computation.
[8] Francesca Peccati,et al. NCIPLOT4 Guide for Biomolecules: An Analysis Tool for Noncovalent Interactions , 2020, J. Chem. Inf. Model..
[9] H. Tong,et al. X-ray Diffraction and Theoretical Calculation-Supported Formation of Polymorphic Cocrystals Discovered Through Thermal Methods: A Case Study. , 2019, Journal of pharmaceutical sciences.
[10] A. Genoni,et al. NCI-ELMO: a New Method to Quickly and Accurately Detect Non-Covalent Interactions in Biosystems. , 2019, Journal of chemical theory and computation.
[11] H. Pérez‐Sánchez,et al. Labeling IL-18 with alkaloids: toward the use of cytokines as carrier molecules in chemotherapy , 2019, Theoretical Chemistry Accounts.
[12] Francesca Peccati,et al. A regression approach to accurate interaction energies using topological descriptors , 2019, Computational and Theoretical Chemistry.
[13] He Huang,et al. ff19SB: Amino-acid specific protein backbone parameters trained against quantum mechanics energy surfaces in solution. , 2019, Journal of chemical theory and computation.
[14] J. Munárriz,et al. Building Fluorinated Hybrid Crystals: Understanding the Role of Noncovalent Interactions , 2018, Crystal Growth & Design.
[15] A. Aliev,et al. Noncovalent Interactions of π Systems with Sulfur: The Atomic Chameleon of Molecular Recognition. , 2018, Angewandte Chemie.
[16] T. Ko,et al. Structural insight into catalytic mechanism of PET hydrolase , 2017, Nature Communications.
[17] V. Guallar,et al. Binding of Thioflavin T and Related Probes to Polymorphic Models of Amyloid-β Fibrils. , 2017, The journal of physical chemistry. B.
[18] F. Dean Toste,et al. Pursuit of Noncovalent Interactions for Strategic Site-Selective Catalysis. , 2017, Accounts of chemical research.
[19] Roland L. Dunbrack,et al. The Rosetta all-atom energy function for macromolecular modeling and design , 2017, bioRxiv.
[20] Robert Podolsky,et al. ALKBH7 Variant Related to Prostate Cancer Exhibits Altered Substrate Binding , 2017, PLoS Comput. Biol..
[21] J. Contreras-Garcı́a,et al. A benchmark for the non-covalent interaction (NCI) index or… is it really all in the geometry? , 2016, Theoretical Chemistry Accounts.
[22] L. Nilsson,et al. Revisiting sulfur H-bonds in proteins: The example of peroxiredoxin AhpE , 2016, Scientific Reports.
[23] J. Tierny,et al. Interpretation of the reduced density gradient , 2016 .
[24] J. Contreras-Garcı́a,et al. Unravelling Protein-DNA Interactions at Molecular Level: A DFT and NCI Study. , 2016, Journal of chemical theory and computation.
[25] M. Calatayud,et al. The role of dispersion forces in metal-supported self-assembled monolayers , 2015 .
[26] E. Takai,et al. Cysteine inhibits amyloid fibrillation of lysozyme and directs the formation of small worm‐like aggregates through non‐covalent interactions , 2014, Biotechnology progress.
[27] J. Contreras-Garcı́a,et al. Following the molecular mechanism for the NH3 + LiH → LiNH2 + H2 chemical reaction: a study based on the joint use of the quantum theory of atoms in molecules (QTAIM) and noncovalent interaction (NCI) index. , 2014, The journal of physical chemistry. A.
[28] Jean-Philip Piquemal,et al. Toward a Deeper Understanding of Enzyme Reactions Using the Coupled ELF/NCI Analysis: Application to DNA Repair Enzymes. , 2013, Journal of chemical theory and computation.
[29] L. Lo Presti,et al. Revealing non-covalent interactions in molecular crystals through their experimental electron densities. , 2012, Chemistry.
[30] Weitao Yang,et al. Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions. , 2012, Journal of chemical theory and computation.
[31] J. Contreras-Garcı́a,et al. Ionic interactions: Comparative topological approach , 2012 .
[32] Chris Morley,et al. Open Babel: An open chemical toolbox , 2011, J. Cheminformatics.
[33] Jean-Philip Piquemal,et al. NCIPLOT: a program for plotting non-covalent interaction regions. , 2011, Journal of chemical theory and computation.
[34] Amit Choudhary,et al. n→π* Interactions in Proteins , 2010, Nature chemical biology.
[35] Julia Contreras-García,et al. Revealing noncovalent interactions. , 2010, Journal of the American Chemical Society.
[36] Ruhong Zhou,et al. Urea denaturation by stronger dispersion interactions with proteins than water implies a 2-stage unfolding , 2008, Proceedings of the National Academy of Sciences.
[37] J. Černý,et al. Non-covalent interactions in biomacromolecules. , 2007, Physical chemistry chemical physics : PCCP.
[38] Eric Westhof,et al. Halogen bonds in biological molecules. , 2004, Proceedings of the National Academy of Sciences of the United States of America.
[39] F. Diederich,et al. Interactions with aromatic rings in chemical and biological recognition. , 2003, Angewandte Chemie.
[40] D. Haltrich,et al. Noncovalent enzyme-substrate interactions in the catalytic mechanism of yeast aldose reductase. , 1998, Biochemistry.
[41] J. Deisenhofer,et al. A structural basis of the interactions between leucine-rich repeats and protein ligands , 1995, Nature.
[42] Pavel Hobza,et al. Noncovalent interactions in biochemistry , 2011 .