A CQM-based approach to solving a combinatorial problem with applications in drug design

Authors: Benson, B. Maurice, Ingman, Victoria M., Agarwal, Abhay, Keinan, Shahar

Subject Terms: Quantum Physics

Access URL: http://arxiv.org/abs/2303.15419

Leveraging Cloud Computing for In-Silico Drug Design Using the Quantum Molecular Design (QMD) Framework

Authors: Keinan, Shahar, Hatcher Frush, Elizabeth, Shipman, William J.

Source: Computing in Science & Engineering Comput. Sci. Eng. Computing in Science & Engineering. 20(4):66-73 Aug, 2018

Computational design and experimental characterization of a novel β-common receptor inhibitory peptide

Authors: Kilar, Cody R., Sekharan, Sivakumar, Sautina, Larysa, Diao, YanPeng, Keinan, Shahar, Shen, Yong, Bungert, Jorg, Mohandas, Rajesh, Segal, Mark S.

Source: In Peptides June 2018 104:1-6

Lipidic prodrug approach for improved oral drug delivery and therapy

Authors: Markovic, Milica, Ben‐Shabat, Shimon, Keinan, Shahar, Aponick, Aaron, Zimmermann, Ellen M., Dahan, Arik

Source: Medicinal research reviews. 39(2):579-607

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100084358712.0x000001&indx=1&recIds=ETOCvdc_100084358712.0x000001

Crystal Structure of Cleaved Serp-1, a Myxomavirus-Derived Immune Modulating Serpin: Structural Design of Serpin Reactive Center Loop Peptides with Improved Therapeutic Function

Authors: Mahon, Brian P., Ambadapadi, Sriram, Yaron, Jordan R., Lomelino, Carrie L., Pinard, Melissa A., Keinan, Shahar, Kurnikov, Igor, Macaulay, Colin, Zhang, Liqiang, Reeves, Westley

Source: Biochemistry. 57(7):1096-1107

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN614919734&indx=1&recIds=ETOCRN614919734

Immune protection is dependent on the gut microbiome in a lethal mouse gammaherpesviral infection

Authors: Yaron, Jordan R., Ambadapadi, Sriram, Zhang, Liqiang, Chavan, Ramani N., Tibbetts, Scott A., Keinan, Shahar, Varsani, Arvind, Maldonado, Juan, Kraberger, Simona, Tafoya, Amanda M., Bullard, Whitney L., Kilbourne, Jacquelyn, Stern-Harbutte, Alison, Krajmalnik-Brown, Rosa, Munk, Barbara H., Koppang, Erling O., Lim, Efrem S., Lucas, Alexandra R.

Source: Scientific reports. 10(1)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100161894711.0x000001&indx=1&recIds=ETOCvdc_100161894711.0x000001

Nucleic acid charge transfer: Black, white and gray

Authors: Venkatramani, Ravindra, Keinan, Shahar, Balaeff, Alexander, Beratan, David N.

Source: In Coordination Chemistry Reviews 2011 255(7):635-648

Computational modeling and in-vitro/in-silico correlation of phospholipid-based prodrugs for targeted drug delivery in inflammatory bowel disease.

Authors: Dahan, Arik¹, arikd@bgu.ac.il, Markovic, Milica¹, Keinan, Shahar², Kurnikov, Igor², Aponick, Aaron³, Zimmermann, Ellen⁴, Ben-Shabat, Shimon¹

Source: Journal of Computer-Aided Molecular Design; Nov2017, Vol. 31 Issue 11, p1021-1028, 8p

Excited state enhancement of non-linear optical response in the push–pull imide and diimide chromophores

Authors: Keinan, Shahar, Ratner, Mark A., Marks, Tobin J.

Source: In Chemical Physics Letters 2006 417(4):293-296

Revealing Noncovalent Interactions.

Authors: Johnson, Erin R., Keinan, Shahar, Mori-Sánchez, Paula

Source: Journal of the American Chemical Society; May 12 2010, Vol. 132 Issue 18, p6498-6506, 9p

PNA versus DNA: Effects of Structural Fluctuations on Electronic Structure and Hole-Transport Mechanisms.

Authors: Hatcher, Elizabeth, Balaeff, Alexander, Keinan, Shahar

Source: Journal of the American Chemical Society; September 3 2008, Vol. 130 Issue 35, p11752-11761, 10p

Continuous symmetry analysis of tetrahedral/planar distortions. Copper chlorides and other AB4 species.

Authors: Keinan, Shahar, Avnir, David

Source: Inorganic Chemistry; January 15 2001, Vol. 40 Issue 2, p318-323, 6p

Quantitative symmetry in structure-activity correlations: the near C2 symmetry of inhibitor/HIV protease complexes.

Authors: Keinan, Shahar, Avnir, David

Source: Journal of the American Chemical Society; May 10 2000, Vol. 122 Issue 18, p4378-4384, 7p

Quantitative chirality in structure-activity correlations. Shape recognition by trypsin, by the D2 dopamine receptor, and by cholinesterases.

Authors: Keinan, Shahar, Avnir, David

Source: Journal of the American Chemical Society; June 24 1998, Vol. 120 Issue 24, p6152-6159, 8p

Control mechanisms for transport and nonlinear optical response in organic materials: a tale of twists and barriers

Authors: Facchetti, Antonio, Hutchison, Geoffrey R., Keinan, Shahar, Ratner, Mark A. ^*

Source: In Inorganica Chimica Acta 1 November 2004 357(13):3980-3990

Twisted π-system electro-optic chromophores. A CIS vs. MRD-CI theoretical investigation

Authors: Keinan, Shahar, Zojer, Egbert, Brédas, Jean-Luc, Ratner, Mark A ^∗, Marks, Tobin J ^∗

Source: In Journal of Molecular Structure: THEOCHEM 2003 633(2):227-235

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Activation of the β‐common receptor by erythropoietin impairs acetylcholine‐mediated vasodilation in mouse mesenteric arterioles.

Authors: Kilar, Cody R., Diao, YanPeng, Sautina, Larysa, Sekharan, Sivakumar, Keinan, Shahar, Carpino, Bianca, Conrad, Kirk P., Mohandas, Rajesh, Segal, Mark S.

Source: Physiological Reports; Jun2018, Vol. 6 Issue 12, p1-1, 9p

Subject Terms: ERYTHROPOIETIN receptors, SODIUM nitroferricyanide, VASODILATION, CARDIOVASCULAR diseases, THERAPEUTICS, HYPERTENSION

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