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Implicit solvation
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1	2108 J. Chem. Theory Comput. 2008, 4, 2108–2121 Explaining Asymmetric Solvation of Pt(II) versus Pd(II) in Aqueous Solution Revealed by Ab Initio Molecular Add to Reading List Source URL: ftp.theochem.ruhr-uni-bochum.de Language: English - Date: 2009-01-06 06:59:44 Chemistry Solutions Molecular modelling Intermolecular forces Physical chemistry Metal ions in aqueous solution Acids Solvation shell Properties of water Implicit solvation Hydrogen bond Solvation
2	Parsimonious Regularization using Genetic Algorithms Applied to the Analysis of Analytical Ultracentrifugation Experiments Emre H Brookes Borries Demeler Add to Reading List Source URL: www.demeler.uthscsa.edu Language: English - Date: 2007-12-12 06:24:02 Chemistry Laboratory techniques Physical chemistry Partial differential equations Lamm equation Solution Least squares Regularization Inverse problem Implicit solvation
3	FAKULTÄT FÜR CHEMIE Einladung zum Vortrag von ___________________________________________________________________ Ass.-Prof. Dipl.-Chem. Dr. Christian Schröder Add to Reading List Source URL: chemie.univie.ac.at Language: English - Date: 2016-04-01 12:57:39 Solutions Computational chemistry Molecular modelling Physical chemistry Ions Ionic liquid Solvation Molecular dynamics Solvent Implicit solvation Solvent models
4	359 Charge, hydrophobicity, and confined water: putting past simulations into a simple theoretical framework1 Add to Reading List Source URL: www.englandlab.com Language: English - Date: 2011-07-05 13:34:58 Computational chemistry Molecular modelling Proteins Hydrophobic effect Protein folding Hydrophobe Implicit solvation GroEL Hydrophobic collapse Chemistry Protein structure Intermolecular forces
5	Emergent organisation in complex biomolecular systems EMBIO Activity code addressed: NEST-2003-Path-1 Abstract Complexity and self-organisation are critical yet poorly understood phenomena. This project aims to develop a Add to Reading List Source URL: www-embio.ch.cam.ac.uk Language: English - Date: 2004-12-03 06:03:06 Biology Protein folding Energy landscape Molecular dynamics Folding funnel Protein structure prediction Lattice protein Protein domain Implicit solvation Protein structure Chemistry Science
6	Origin of 5-Hydroxymethylfurfural Stability in Water/ Dimethylsulfoxide Mixtures Scientific Achievement The first experimental evidence of competitive and selective solvation of the HMF carbonyl group by an aprotic solve Add to Reading List Source URL: www.efrc.udel.edu Language: English - Date: 2014-02-24 08:43:41 Solutions Aldehydes Hydroxymethylfurfural Dimethyl sulfoxide Protic solvent Solvent Implicit solvation Solvation YXY Building Blocks Chemistry Furans Solvents
7	Conversion of Biomass to Fuels and Chemicals – A Theoretical Study of the Dehydration of Fructose to HMF • First-principles catalytic studies usually done in vacuum • Solvent dynamics too important to neglect: fric Add to Reading List Source URL: www.efrc.udel.edu Language: English - Date: 2013-11-05 12:37:04 Nutrition Sweeteners Hydride Solvation Catalysis Implicit solvation Chemistry Computational chemistry Fructose
8	Macrocycle and Constrained Peptide Simulations Macrocyclic drug-like molecules are being explored in many active drug development programs. Although larger than small drug-like molecules, these structures are much sma Add to Reading List Source URL: www.schrodinger.com Language: English - Date: 2015-02-13 14:09:06 Molecular modelling Computational chemistry Supramolecular chemistry Macrocycle Docking Protein structure prediction Root-mean-square deviation Conformational isomerism Implicit solvation Chemistry Protein structure Bioinformatics
9	Mereghetti et al. BMC Biophysics 2014, 7:4 http://www.biomedcentral.comRESEARCH ARTICLE Open Access Add to Reading List Source URL: www.biomedcentral.com Language: English Computational chemistry Thermodynamics Molecular modelling Molecular dynamics Debye–Hückel theory Poisson–Boltzmann equation Implicit solvation Ionic strength Activity Chemistry Science Colloidal chemistry
10	1484 J. Chem. Theory Comput. 2007, 3, [removed]Solvatochromic Shifts of the n f π* Transition of Acetone from Steam Vapor to Ambient Aqueous Add to Reading List Source URL: www.dtc.umn.edu Language: English - Date: 2012-08-16 12:29:04 Molecular modelling Spectroscopy Physical chemistry Solvatochromism Implicit solvation Solvation Franck–Condon principle Solvent effects Supercritical fluid Chemistry Solutions Computational chemistry