https://users.cs.duke.edu/~brd/Teaching/Bio/asmb/current/Papers/Lit4Docking/Gold_dock.pdf

Development and validation of a genetic algorithm for flexible docking.

https://cyberleninka.org/article/n/148766.pdf

Cytochrome P450 enzymes in drug metabolism: Regulation of gene expression, enzyme activities, and impact of genetic variation

1. Setting the Scope of the Challenge 6474 1.1. The Need for Solar Energy Supply and Storage 6474 1.2. An Imperative for Discovery Research 6477 1.3. Scope of Review 6478 2. Large-Scale Centralized Energy Storage 6478 2.1. Pumped Hydroelectric Energy Storage (PHES) 6479 2.2. Compressed Air Energy Storage (CAES) 6480 3. Smaller Scale Grid and Distributed Energy Storage 6481 3.1. Flywheel Energy Storage (FES) 6481 3.2. Superconducting Magnetic Energy Storage 6482 4. Chemical Energy Storage: Electrochemical 6482 4.1. Batteries 6482 4.1.1. Lead-Acid Batteries 6483 4.1.2. Alkaline Batteries 6484 4.1.3. Lithium-Ion Batteries 6484 4.1.4. High-Temperature Sodium Batteries 6484 4.1.5. Liquid Flow Batteries 6485 4.1.6. Metal-Air Batteries 6485 4.2. Capacitors 6485 5. Chemical Energy Storage: Solar Fuels 6486 5.1. Solar Fuels in Nature 6486 5.2. Artificial Photosynthesis and General Considerations of Water Splitting 6486

Solar Energy Supply and Storage for the Legacy and Nonlegacy Worlds

▪ Abstract Proton-coupled electron transfer (PCET) is an important mechanism for charge transfer in a wide variety of systems including biology- and materials-oriented venues. We review several are...

/pdf/proton-coupled-electron-transfer-3oyvp0w9qd.pdf

Proton-Coupled Electron Transfer

A nuclear magnetic resonance (NMR)-based method is described in which small organic molecules that bind to proximal subsites of a protein are identified, optimized, and linked together to produce high-affinity ligands. The approach is called "SAR by NMR" because structure-activity relationships (SAR) are obtained from NMR. With this technique, compounds with nanomolar affinities for the FK506 binding protein were rapidly discovered by tethering two ligands with micromolar affinities. The method reduces the amount of chemical synthesis and time required for the discovery of high-affinity ligands and appears particularly useful in target-directed drug research.

https://science.sciencemag.org/content/sci/274/5292/1531.full.pdf

Discovering High-Affinity Ligands for Proteins: SAR by NMR

The resolution of (±)-trans-3,4-dihydro-2,2-dimethyl-4-(2-oxopiperidin-1-yl)-2H-pyrano[3,2-c]pyridin-3-ol 1, [1] a potassium channel opener, has been achieved using closed-loop recycling enantioselective preparative chromatography. The resolved enantiomers showed an ee of >97% based on analytical HPLC and 1H NMR. The absolute configuration has been determined by X-ray analysis of the (R)-(+)-α-methylphenylcarbamoyl derivative of one of the enantiomers.

Chromatographic resolution of antihypertensive benzopyrans by closed-loop recycling enantioselective high pressure preparative chromatography and their X-ray analysis

Continuing a line of investigations on methods for formation and growth of high-quality crystals of peptides, the glycylglycine sequence has been crystallized by evaporation methods as a salt with 1,5-naphthalenedisulfonic acid. The structure of the peptide is highly extended, and is conformationally quite similar to the structures which have been characterized for other zwitterionic and salt forms of this sequence. Thus, crystallization as a salt with this sulfonic acid has imposed no undue influence upon the molecular conformation. These results offer further indication that the preparation of peptide sulfonate salts, particularly with arene templates, may have broad general utility for crystallization of interesting sequences which until now have not been approachable in their zwitterionic forms.

Peptide crystal growth via sulfonate salt formation: The structure of bis-glycylglycine-1,5-naphthalenedisulfonate hydrate

C 29 H 44 O 6 .1/2C 2 H 3 N cristallise dans C2 avec a=36,917, b=6,289, c=12,421 A, β=104,51°, Z=4, T=151 K; affinement jusqu'a R=0,056. La structure presente un squelette pentacyclique de dihydrofuranosesterterpene avec un groupement hydroxyl oriente -β en C12, des methyl angulaires orientes -β en C8, C10 et C13, un groupement acetyl oriente-β en C16, et un acetyl oriente-α en C19

Structure of Heteronemin

A derivative of warfarin, racemic C19H14O4, Mr = 306.32, monoclinic, Cc, a = 9.594 (2), b = 20.437 (4), c = 7.793 (2) A, beta = 109.94 (3) degree, V = 1436.4 (11) A3, Z = 4, Dx = 1.416 g cm-3, lambda(CuK alpha) = 1.5418 A, mu = 7.742 cm-1, F(000) = 640, T = 293 K, final R = 0.053 for 1224 observations. The title molecule, formed by spontaneous dehydration of 2'-hydroxy-warfarin, is a cyclic ketal in which the side-chain phenyl is disposed pseudoaxially and is linked through a 2'-oxygen to the ketal carbon in a fixed cis 1,3-diaxial configuration. Two dihydropyran rings are formed; one fused with the benzopyran ring adopts an e,f-diplanar conformation, the other is a chroman and is in a similar conformation.

/pdf/structure-of-6-methyl-6-12-methano-6h-12h-13h-1-benzopyran-4-2rkr46wcjk.pdf

Drake S. Eggleston

Papers

Chromatographic resolution of antihypertensive benzopyrans by closed-loop recycling enantioselective high pressure preparative chromatography and their X-ray analysis

Peptide crystal growth via sulfonate salt formation: The structure of bis-glycylglycine-1,5-naphthalenedisulfonate hydrate

Structure of Heteronemin

Structure of (+-)-6-methyl-6,12-methano-6H,12H,13H-[1]benzopyran[4,3-d] [1,3]benzodioxocin-13-one.

Stereocontrolled Construction of Condensed γ-Lactam Ring Systems by Cationic Cyclizations. Rearrangement of a γ-Lactam to a . delta.-Lactam.