The Molecular Mechanisms of Anesthetic Action: Updates and Cutting Edge Developments from the Field of Molecular Modeling by Edward J. Bertaccini

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Conceptual DFT as a Novel Chemoinformatics Tool for Studying the Chemical Reactivity Properties of the Amatoxin Family of Fungal Peptides by Flores-Holguín Norma, Frau Juan, Glossman-Mitnik Daniel

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Theoretical chemistry study on the toxicity of some polychlorobiphenyl (PCB) compounds using molecular descriptors by Nnabuk Okon Eddy, Ph.D

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Toward in silico Catalyst Optimization by Matthew D. Wodrich, Ruben Laplaza, Nicolai Cramer, Markus Reiher, Clemence Corminboeuf

Subjects: “…Computational chemistry…”
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How good are AlphaFold models for docking-based virtual screening? by Valeria Scardino, Juan I. Di Filippo, Claudio N. Cavasotto

Subjects: “…computational chemistry…”
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Optical and electrochemical recognition studies of anions via novel benzothiazole azo-derivative by Ranjeet Kaur, Gargi Dhaka, Parkash Singh, Shweta Rana, Navneet Kaur

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Investigation of the reaction of the Direct Synthesis of alkoxysilanes and organoalkoxysilanes from silicon, alcohols and ethers by quantum chemistry methods. by S. P. Knyazev, A. D. Kirilin, E. A. Chernyshov, P. A. Storozhenko

Subjects: “…alkoxysilanes, direct synthesis, computational chemistry, thermodynamic parameters.…”
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The location of the chemical bond. Application of long covalent bond theory to the structure of silica by Stephen A. Miller

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The Effect of Computational-Based Learning Media Using the STAD Type Cooperative Model on Student Learning Outcomes and Motivation on the Subject of Intermolecular Forces by Tiur Maida Br. Nababan, Ledy Pratiwi, Asep Wahyu Nugraha

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Curated dataset of asphaltene structures by Madison Franke, Selsela Arsala, Frozan Tahiry, Simon-Olivier Gingras, Arun K. Sharma

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FragBuilder: an efficient Python library to setup quantum chemistry calculations on peptides models by Anders S. Christensen, Thomas Hamelryck, Jan H. Jensen

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Experimental and theoretical studies on some amino acids and their potential activity as inhibitors for the corrosion of mild steel, part 2 by Nnabuk O. Eddy

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Imidazole and its Saturated Derivatives Vs Pyrazole and it Saturated Derivatives: A Computational Study on Relative Stability by Krzysztof Kazimierz Zborowski

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Voltammetry of electrochemically heterogeneous surfaces by Ward, KR

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Spin relaxation effects in photochemically induced dynamic nuclear polarization spectroscopy of nuclei with strongly anisotropic hyperfine couplings. by Kuprov, I, Craggs, T, Jackson, SE, Hore, P

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Theory and simulation of twisted DNA duplexes by Randisi, F

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Advances in electrochemical simulation and its application to electroanalysis by Barnes, EO

Subjects: “…Computational chemistry…”

Improving rapid affinity calculations for drug-protein interactions by Ross, G

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Insights into epigenetic modulation from computational studies by Kumar, K

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Computational strategies to overcome antibiotic resistance: Exploring novel tetramic acids as Undecaprenyl Pyrophosphate Synthase (UPPS) inhibitors by Jimenez, N

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