SAMTa - Uma nova proposta para análise computacional de dinâmicas moleculares = SAMTa - A new proposal for computational analysis of molecular dynamics by Daniel Guimarães do Lago, Elaine Fontes Ferreira da Cunha, Teodorico Castro Ramalho, Bernardo de Assis Carvalho

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Computational Modeling of Cobalt-Based Water Oxidation: Current Status and Future Challenges by Mauro Schilling, Sandra Luber

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Theoretical probing of 3d nano metallic clusters as next generation non-linear optical materials by Abrar U. Hassan, Sajjad H. Sumrra, Nyiang K. Nkungli, Cihat Güleryüz

Subjects: “…Computational chemistry…”
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2-[Carbamothioyl(2-hydroxyethyl)amino]ethyl benzoate: crystal structure, Hirshfeld surface analysis and computational study by Sang Loon Tan, Edward R. T. Tiekink

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Complexes of Glycolic Acid with Nitrogen Isolated in Argon Matrices. I. Structures and Thermal Effects by Iwona Kosendiak, Jussi M.E. Ahokas, Justyna Krupa, Jan Lundell, Maria Wierzejewska

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Membrane-Assisted Crystallization: A Molecular View of NaCl Nucleation and Growth by Jheng-Han Tsai, Maria Luisa Perrotta, Annarosa Gugliuzza, Francesca Macedonio, Lidietta Giorno, Enrico Drioli, Kuo-Lun Tung, Elena Tocci

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A transfer learning approach for reaction discovery in small data situations using generative model by Sukriti Singh, Raghavan B. Sunoj

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Structure prediction of transferrin receptor protein 1 (TfR1) by homology modelling, docking, and molecular dynamics simulation studies by Maha Ateeq AL-Refaei, Rania Marwan Makki, Hani Mohammed Ali

Subjects: “…Computational chemistry…”
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Theoretical and experimental studies on the interaction of biphenyl ligands with human and murine PD-L1: Up-to-date clues for drug design by Greta Donati, Vincenzo Maria D’Amore, Pasquale Russomanno, Linda Cerofolini, Jussara Amato, Simona Marzano, Maria Salobehaj, Domenico Rizzo, Giulia Assoni, Alfonso Carotenuto, Valeria La Pietra, Daniela Arosio, Pierfausto Seneci, Marco Fragai, Diego Brancaccio, Francesco Saverio Di Leva, Luciana Marinelli

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Editorial: Chemoinformatics Approaches to Structure- and Ligand-Based Drug Design by Leonardo L. G. Ferreira, Adriano D. Andricopulo

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In-silico molecular modelling, MM/GBSA binding free energy and molecular dynamics simulation study of novel pyrido fused imidazo[4,5-c]quinolines as potential anti-tumor agents by Upala Dasmahapatra, Chitluri Kiran Kumar, Soumyadip Das, Prathima Thimma Subramanian, Poornimaa Murali, Arnold Emerson Isaac, Karuppasamy Ramanathan, Balamurali MM, Kaushik Chanda

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Chiral recognition mechanism of cellobiohydrolase Cel7A for ligands based on the β‐blocker propranolol: The effect of explicit water molecules on binding and selectivities by Alexandra Fagerström, Tommy Liljefors, Mats Sandgren, Roland Isaksson, Jerry Ståhlberg, Ulf Berg

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Computational Analysis of a Prebiotic Amino Acid Synthesis with Reference to Extant Codon–Amino Acid Relationships by Tolga Yaman, Jeremy N. Harvey

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Experimental and Computational Aspects of Electrochemical Reflection Anisotropy Spectroscopy: A Review by Margot Guidat, Mario Löw, Dr. Moritz Kölbach, Jongmin Kim, Dr. Matthias M. May

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NMR investigation of substituent effects on strength of π-π stacking and hydrogen bonding interactions to supports the formation of [2 + 2] photodimerization in (para-X-ba):::(bpe)... by Solmaz Abdolahi Jonghani, Zeinab Biglari, Alireza Gholipour

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Stability of Graphene Oxide Composite Membranes in an Aqueous Environment from a Molecular Point of View by Chiara Muzzi, Anastasios Gotzias, Enrica Fontananova, Elena Tocci

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Complexes of Formaldehyde and α-Dicarbonyls with Hydroxylamine: FTIR Matrix Isolation and Theoretical Study by Barbara Golec, Magdalena Sałdyka, Zofia Mielke

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Mass Spectrum and Theoretical Calculation for Azide Radical Complexes With Uranyl(Ⅴ) Cation ［UO2(N3)n］+(n=1-4) by HONG Jing, HAN Chang-cai, FEI Ze-jie, TANG Yuan-yuan, LIU Yan-cheng, ZHOU Lu-lu, LIU Hong-tao, XIONG Xiao-gen, DONG Chang-wu

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Materials Discovery With Machine Learning and Knowledge Discovery by Osvaldo N. Oliveira, Maria Cristina F. Oliveira

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The effect of temperature and ligand structure on the solubility of gold nanoparticles by Mandana Tarakame Samani, Seyed Majid Hashemianzadeh

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