Atomistic studies of the dynamics of P-glycoprotein and its ligands by Ma, J, Jerome Ho Yin Ma

Subjects: “…Computational chemistry…”

“We were here before the Web and hype…”: a brief history of and tribute to the Computational Chemistry List by Frédéric Wieber, Alejandro Pisanty, Alexandre Hocquet

Subjects: “…Computational chemistry…”
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Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art by Mariya Edeleva, Paul H.M. Van Steenberge, Maarten K. Sabbe, Dagmar R. D’hooge

“…In the present contribution, guidelines are formulated on how to bridge the fields of computational chemistry and chemical kinetics. It is explained how condensed phase systems can be described based on conventional gas phase computational chemistry calculations. …”
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Web-based computational chemistry education with CHARMMing II: Coarse-grained protein folding. by Frank C Pickard, Benjamin T Miller, Vinushka Schalk, Michael G Lerner, H Lee Woodcock, Bernard R Brooks

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Definition of the Acceptor Substrate Binding Specificity in Plant Xyloglucan Endotransglycosylases Using Computational Chemistry by Barbora Stratilová, Eva Stratilová, Maria Hrmova, Stanislav Kozmon

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Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage by Qi Zhang, Abhishek Khetan, Süleyman Er

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Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches by Imad Ahmad, Aleksey E. Kuznetsov, Abdul Saboor Pirzada, Khalaf F. Alsharif, Maria Daglia, Maria Daglia, Haroon Khan

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The interaction of metallic ions onto activated carbon surface using computational chemistry software by AL Paredes-Doig, A Pinedo-Flores, J Aylas-Orejón, D Obregón-Valencia, MR Sun Kou

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Computational chemistry of solid state materials : a guide for materials scientists, chemists, physicists and others / by 220507 Dronskowski, Richard

Computational Chemistry Column: Chemical Information from Public Databases: Recent Changes and Current Trends by Engelbert Zass

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Deducing the Conformational Properties of a Tyrosine Kinase Inhibitor in Solution by Optical Spectroscopy and Computational Chemistry by Md. Lutful Kabir, Frederick Backler, Andrew H. A. Clayton, Feng Wang

“…To fill this gap, we have used computational chemistry to explore optimized molecular geometry, properties, and ultraviolet-visible (UV-Vis) absorption spectra of Dacomitinib in dimethyl sulfoxide (DMSO) solution. …”
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New rhodium(III)-ED3AP complex: Crystal structure, characterization and computational chemistry by Radovanović Marko D., Ristić Marija S., Zlatar Matija, Heinemann Frank W., Matović Zoran D.

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A computational chemistry approach to modelling conducting polymers in ionic liquids for next generation batteries by Ben Craig, Chris-Kriton Skylaris, Theresa Schoetz, Carlos Ponce de León

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Web-based computational chemistry education with CHARMMing III: Reduction potentials of electron transfer proteins. by B Scott Perrin, Benjamin T Miller, Vinushka Schalk, H Lee Woodcock, Bernard R Brooks, Toshiko Ichiye

“…This demonstration is valuable to both computational chemistry students and researchers interested in predicting sequence determinants of E° for mutagenesis.…”
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Computation: A New Open Access Journal of Computational Chemistry, Computational Biology and Computational Engineering by Karlheinz Schwarz, Rainer Breitling, Christian Allen

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Boron adatom adsorption on graphene: A case study in computational chemistry methods for surface interactions by Sierra Jubin, Sierra Jubin, Aaditya Rau, Yuri Barsukov, Stephane Ethier, Igor Kaganovich

“…A boron adatom adsorbed on a graphene sheet serves as a case study for how carefully one must select the correct technique from a toolbox of computational chemistry methods. Using a variety of molecular dynamics potentials and density functional theory functionals, we evaluate the adsorption energy, investigate barriers to adsorption and migration, calculate corresponding reaction rates, and show that a surprisingly high level of theory may be necessary to verify that the system is described correctly.…”
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Interference of malvidin and its mono- and di-glucosides on the membrane — Combined in vitro and computational chemistry study by Paulina Strugała-Danak, Maciej Spiegel, Kacper Hurynowicz, Janina Gabrielska

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How Computational Chemistry and Drug Delivery Techniques Can Support the Development of New Anticancer Drugs by Mariangela Garofalo, Giovanni Grazioso, Andrea Cavalli, Jacopo Sgrignani

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CHLORDECONE ADSORPTION ON FUNCTIONALIZED ACTIVATED CARBONS: COMPUTATIONAL CHEMISTRY AS A TOOL FOR UNDERSTANDING THE ADSORPTION PROCESS by Kenia Melchor-Rodríguez, Sarra Gaspard, Ulises Javier Jáuregui-Haza

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Formation of Complex Organic Molecules on Interstellar CO Ices? Insights from Computational Chemistry Simulations by Stefano Ferrero, Cecilia Ceccarelli, Piero Ugliengo, Mariona Sodupe, Albert Rimola

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