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	13381.	A computational study on the redox properties and binding affinities of iron complexes of hydroxypyridinones. [electronic resource] by Coimbra, João T S Brás, Natércia F Fernandes, Pedro A Rangel, Maria Ramos, Maria J Producer: 20191120 In: Journal of molecular modeling vol. 25 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13382.	Computational design, synthesis and evaluation of new sulphonamide derivatives targeting HIV-1 gp120. [electronic resource] by Vangala, Radhika Sivan, Sree Kanth Peddi, Saikiran Reddy Manga, Vijjulatha Producer: 20210531 In: Journal of computer-aided molecular design vol. 34 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13383.	Some Mathematical Reasoning on the Artificial Force Induced Reaction Method. [electronic resource] by Quapp, Wolfgang Bofill, Josep Maria Publication details: Journal of computational chemistry Mar 2020 In: Journal of computational chemistry vol. 41 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13384.	PepPro: A Nonredundant Structure Data Set for Benchmarking Peptide-Protein Computational Docking. [electronic resource] by Xu, Xianjin Zou, Xiaoqin Producer: 20210331 In: Journal of computational chemistry vol. 41 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13385.	A Computational Analysis of the Intrinsic Plasticity of Five-Coordinate Cu(II) Complexes and the Factors Leading to the Breakdown of the Orbital Directing Effect in Paddlewheel Secondary Building Units. [electronic resource] by Alzahrani, Khalid A H Deeth, Robert J Publication details: Journal of computational chemistry Feb 2020 In: Journal of computational chemistry vol. 41 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13386.	Enzymatic Reconstitution and Biosynthetic Investigation of the Bacterial Carbazole Neocarazostatin A. [electronic resource] by Liu, Yating Su, Li Fang, Qing Tabudravu, Jioji Yang, Xiaohui Rickaby, Kirstie Trembleau, Laurent Kyeremeh, Kwaku Deng, Zixin Deng, Hai Yu, Yi Producer: 20200825 In: The Journal of organic chemistry vol. 84 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13387.	A Minimal Membrane Metal Transport System: Dynamics and Energetics of mer Proteins. [electronic resource] by Hwang, Hyea Hazel, Anthony Lian, Peng Smith, Jeremy C Gumbart, James C Parks, Jerry M Producer: 20210430 In: Journal of computational chemistry vol. 41 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13388.	Exploring 3D-QSPR models of human skin permeability for a diverse dataset of chemical compounds. [electronic resource] by Rezaei, Soheila Behnejad, Hassan Shiri, Fereshteh Ghasemi, Jahan B Producer: 20200617 In: Journal of receptor and signal transduction research vol. 39 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13389.	Kinetics and Mechanistic Study for Gas Phase Tropospheric Photo-oxidation Reactions of 2,2,2-Trifluoroethyl Methacrylate with OH Radicals and Cl Atoms: An Experimental and Computational Approach. [electronic resource] by Kumar, Avinash Rajakumar, B Producer: 20191230 In: The journal of physical chemistry. A vol. 123 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13390.	Glycine-induced formation and druggability score prediction of protein surface pockets. [electronic resource] by Bongini, Pietro Niccolai, Neri Bianchini, Monica Producer: 20200821 In: Journal of bioinformatics and computational biology vol. 17 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13391.	Truncated domains of human serum albumin improves the binding efficiency of uremic toxins: A surface plasmon resonance and computational approach. [electronic resource] by Nerusu, Aparna Vaikuntapu, Papa Rao Chinthapalli, Dinesh Kumar Podile, Appa Rao Subramanyam, Rajagopal Producer: 20210301 In: International journal of biological macromolecules vol. 155 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13392.	Development of a new Geobacillus lipase variant GDlip43 via directed evolution leading to identification of new activity-regulating amino acids. [electronic resource] by Druteika, Gytis Sadauskas, Mikas Malunavicius, Vilius Lastauskiene, Egle Taujenis, Lukas Gegeckas, Audrius Gudiukaite, Renata Producer: 20210203 In: International journal of biological macromolecules vol. 151 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13393.	Simulating ion channel activation mechanisms using swarms of trajectories. [electronic resource] by Lev, Bogdan Allen, Toby W Producer: 20210629 In: Journal of computational chemistry vol. 41 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13394.	QSAR Models for Predicting Five Levels of Cellular Accumulation of Lysosomotropic Macrocycles. [electronic resource] by Norinder, Ulf Munic Kos, Vesna Producer: 20200420 In: International journal of molecular sciences vol. 20 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13395.	A dispersion-corrected density functional theory study of the noncovalent interactions between nucleobases and carbon nanotube models containing stone-wales defects. [electronic resource] by Contreras-Torres, Flavio F Basiuk, Elena V Basiuk, Vladimir A Producer: 20200930 In: Journal of computational chemistry vol. 41 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13396.	Spectroscopic and Computational Evidence that [FeFe] Hydrogenases Operate Exclusively with CO-Bridged Intermediates. [electronic resource] by Birrell, James A Pelmenschikov, Vladimir Mishra, Nakul Wang, Hongxin Yoda, Yoshitaka Tamasaku, Kenji Rauchfuss, Thomas B Cramer, Stephen P Lubitz, Wolfgang DeBeer, Serena Producer: 20210202 In: Journal of the American Chemical Society vol. 142 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13397.	First-Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S [electronic resource] by Domnin, Anton V Bandura, Andrei V Evarestov, Robert A Publication details: Journal of computational chemistry Mar 2020 In: Journal of computational chemistry vol. 41 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13398.	Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis. [electronic resource] by Rappas, Mathieu Ali, Ammar A E Bennett, Kirstie A Brown, Jason D Bucknell, Sarah J Congreve, Miles Cooke, Robert M Cseke, Gabriella de Graaf, Chris Doré, Andrew S Errey, James C Jazayeri, Ali Marshall, Fiona H Mason, Jonathan S Mould, Richard Patel, Jayesh C Tehan, Benjamin G Weir, Malcolm Christopher, John A Producer: 20200831 In: Journal of medicinal chemistry vol. 63 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13399.	Computational Design of Myristoylated Cell-Penetrating Peptides Targeting Oncogenic K-Ras.G12D at the Effector-Binding Membrane Interface. [electronic resource] by Li, Zhenlu Buck, Matthias Producer: 20210209 In: Journal of chemical information and modeling vol. 60 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)
	13400.	BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small Molecules. [electronic resource] by Laghuvarapu, Siddhartha Pathak, Yashaswi Priyakumar, U Deva Publication details: Journal of computational chemistry Mar 2020 In: Journal of computational chemistry vol. 41 Online resources: Available from publisher's website Availability: No items available. Save to lists Add to cart (remove)

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