Statin therapy inhibits fatty acid synthase via dynamic protein modifications by Alec G. Trub, Gregory R. Wagner, Kristin A. Anderson, Scott B. Crown, Guo-Fang Zhang, J. Will Thompson, Olga R. Ilkayeva, Robert D. Stevens, Paul A. Grimsrud, Rhushikesh A. Kulkarni, Donald S. Backos, Jordan L. Meier, Matthew D. Hirschey

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Protonation of apolar species: From Cl2H+ to (E)-NCCHCHCNH+ through computational investigations by Silvia Alessandrini, Luca Bizzocchi, Mattia Melosso, Cristina Puzzarini

“…This property can be easily investigated by computational chemistry and, in this work, it has been used to asses the potential protonation of simple homo diatomics, such as Cl2, P2, and Si2, as well as apolar species containing two equivalent CN moieties, such as diisocyanogen (CNNC) and (E)-1,2-dicyanoethene. …”
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Use of COSMO-SAC to Determine the Activity Coefficient and Predict Phase Equilibrium of Binary Systems Involving Methanol, Glycerol and Water by D. Borghi, C.R.A. Abreu, R. Guirardello

“…With advances in computational chemistry, phase behavior predictions without any experimental data are becoming possible. …”
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Mechanism of environmentally driven conformational changes that modulate H-NS DNA-bridging activity by Ramon A van der Valk, Jocelyne Vreede, Liang Qin, Geri F Moolenaar, Andreas Hofmann, Nora Goosen, Remus T Dame

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Alpha-glucosidase activity of phytochemicals from Phyllanthus amarus leaves via in-silico approaches by Abel K. Oyebamiji, Emmanuel A. Soetan, Sunday A. Akintelu, Ademola O. Ayeleso, Emmanuel Mukwevho

“…In this study, anti- α-glucosidase activities of selected seven compounds obtained from Phyllanthus amarus leaves were explored using computational chemistry approach. The absorption, distribution, metabolism and excretion (ADME) properties of the compound with the best binding affinity and metformin were examined. …”
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Comparative molecular dynamics simulations of pathogenic and non-pathogenic huntingtin protein monomers and dimers by Mohammed Khaled, Birgit Strodel, Birgit Strodel, Abdallah Sayyed-Ahmad

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Identification of rejuvenation and relaxation regions in a Zr-based metallic glass induced by laser shock peening by Zaid Hamid Mahmoud, Hanif Barazandeh, Seyed Mojtaba Mostafavi, Kirill Ershov, Andrey Goncharov, Alexey S. Kuznetsov, Olga D. Kravchenko, Yu Zhu

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Exact Maximum Clique Algorithm for Different Graph Types Using Machine Learning by Kristjan Reba, Matej Guid, Kati Rozman, Dušanka Janežič, Janez Konc

“…Finding a maximum clique is important in research areas such as computational chemistry, social network analysis, and bioinformatics. …”
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From micro- to macrorealism: addressing experimental clumsiness with semi-weak measurements by Devashish Pandey, Xavier Oriols, Guillermo Albareda

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Synthesis, Biological Evaluation and Molecular Docking Studies of 6-Aryl-2-Styrylquinazolin-4(3H)-Ones by Emmanuel Ndubuisi Agbo, Tshepiso Jan Makhafola, Yee Siew Choong, Malose Jack Mphahlele, Ponnadurai Ramasami

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The separation of Hydrogen Isotopes via Modified Metal Organic Frameworks by M. Arabieh, ِY. Taghipour Azar, S. Shahab Naghavi, S.J. Ahmadi, M.A. Khazaie

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Computational model for lipid binding regions in phospholipase (Ves a 1) from Vespa venom by Nawanwat C. Pattaranggoon, Sakda Daduang, Thanyada Rungrotmongkol, Withan Teajaroen, Varomyalin Tipmanee, Supot Hannongbua

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Synchronizing a single-electron shuttle to an external drive by Michael J Moeckel, Darren R Southworth, Eva M Weig, Florian Marquardt

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Synthesis, characterization and biological study of new dinuclear zinc(II) and nickel(II) octaaza macrocyclic complexes by Milena Krstic, Branka Petković, Miloš Milčić, Dušan Mišić, Juan Francisco Santibanez

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Mechanisms of Ligand–Protein Interaction in Sec-14-like Transporters Investigated by Computer Simulations by Rachel E. Helbling, Christos Lamprakis, Walter Aeschimann, Cristin S. Bolze, Achim Stocker, Michele Cascella

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DESIGN BIOINSPIRADO DE CORANTES by Paula Homem-de-Mello, Ana Clara Gonzalez de Souza, Diêgo U. Melo, Gabriel S. Mol, Jhonathan R. De Souza, Leonardo M. Carneiro, Maíra G. Nobrega, Mateus Zanotto, Raissa Lohanna G. Q. Corrêa, Hueder P. M. de Oliveira, Fernando H. Bartoloni, Yuri A. Aoto, Mauricio D. Coutinho-Neto, Ednilsom Orestes

“…This article aims not only to review the properties of some classes of natural dyes, their origins, and their applications but also to describe the various computational chemistry methods involved in designing new bio-inspired molecules.…”
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Mechanism driven design of trimer Ni1Sb2 site delivering superior hydrogenation selectivity to ethylene by Xiaohu Ge, Mingying Dou, Yueqiang Cao, Xi Liu, Qiang Yuwen, Jing Zhang, Gang Qian, Xueqing Gong, Xinggui Zhou, Liwei Chen, Weikang Yuan, Xuezhi Duan

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ConfSolv: Prediction of solute conformer free energies across a range of solvents by Pattanaik, Lagnajit, Menon, Angiras, Settels, Volker, Spiekermann, Kevin A., Tan, Zipei, Vermeire, Florence, Sandfort, Frederik, Eiden, Philipp, Green Jr, William H

“…However, even after generation of relevant conformers, determining their free energy of solution requires an expensive workflow consisting of several ab initio computational chemistry calculations. To help address this challenge, we generate a large dataset of solution free energies for nearly 44000 solutes with almost 9 million conformers calculated in 41 different solvents using density functional theory and COSMO-RS and quantify the impact of solute conformers on the solution free energy. …”
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Computational studies of mechanisms underlying the reactions of enzymatic and nonenzymatic systems by Xu, Kai

“…Computational chemistry has been proven to be increasingly helpful and thus important when investigating chemical properties such as chemical reactivity. …”
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Determination Of Many-Body Effect Of [Co(NF13)�]2* (n=1-6) = Penentuan Pengaruh Badan-Banyak Pada Kompleks [Co(NH,),J2* (n=1-6) Berdasarkan Perhitungan Ab Initio by Perpustakaan UGM, i-lib

“…ABSTRACT The computational chemistry calculation to determine the stabilization energy and ligand-ligand repulsion energies of [Co (NH,,),J2' system was done by using LANL2DZ basis set for Coe' and 6-31G* basis set for NH, at the level theory of unrestricted Hartree-Fock (UHF). …”