Chrome Extension
WeChat Mini Program
Use on ChatGLM
VIPCreated with Sketch.

    • Relative Partition Coefficients for Organic Solutes from Fluid Simulations

    WL JORGENSEN,JM BRIGGS,ML CONTRERAS

    The Journal of physical chemistry（1990）

    PURDUE UNIV | Purdue University West Lafayette | Environmental Sciences

    Cited 597|Views4
    Abstract
    A procedure is noted for obtaining the difference in partition coefficients (log P) for two solutes between two solvents. Fluid simulations are required in which one solute is mutated to the other in both solvents, and the changes in free energies of solvation are computed. The method is illustrated for eight pairs of organic solutes partitioning between water and chloroform. Monte Carlo statistical mechanics simulations are used with statistical perturbation theory to calculate the requisite free energy changes
    More
    Translated text
    求助PDF
    上传PDF
    View via Publisher
    Bibtex
    AI Read Science
    AI Summary
    AI Summary is the key point extracted automatically understanding the full text of the paper, including the background, methods, results, conclusions, icons and other key content, so that you can get the outline of the paper at a glance.
    Example
    Background
    Key content
    Introduction
    Methods
    Results
    Related work
    Fund
    Key content
    • Pretraining has recently greatly promoted the development of natural language processing (NLP)
    • We show that M6 outperforms the baselines in multimodal downstream tasks, and the large M6 with 10 parameters can reach a better performance
    • We propose a method called M6 that is able to process information of multiple modalities and perform both single-modal and cross-modal understanding and generation
    • The model is scaled to large model with 10 billion parameters with sophisticated deployment, and the 10 -parameter M6-large is the largest pretrained model in Chinese
    • Experimental results show that our proposed M6 outperforms the baseline in a number of downstream tasks concerning both single modality and multiple modalities We will continue the pretraining of extremely large models by increasing data to explore the limit of its performance
    Upload PDF to Generate Summary
    Must-Reading Tree
    Example
    Generate MRT to find the research sequence of this paper
    Related Papers

    Peptide Conformation from Coupling Constants: Scalar Couplings as Restraints in MD Simulations

    Matthias Eberstadt,Dale F. Mierke,Matthias K�ck,Horst Kessler
    HELVETICA CHIMICA ACTA 1992

    被引用26

    Theoretical Studies on the Effects of Methods and Parameterization on the Calculated Free Energy of Hydration for Small Molecules

    G Alagona,C Ghio,PI Nagy
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2004

    被引用21

    Origin of the Solvent Effects on the Barrier to Amide Isomerization from the Combined QM/MM Monte Carlo Simulations

    Jiali Gao
    Proceedings of the Indian Academy of Sciences - Chemical Sciences 1994

    被引用25

    Assessment of Free Energy Expressions in RISM Integral Equation Theory: Theoretical Prediction of Partition Coefficients Revisited

    Seiichiro Ten-no,Jaewoon Jung,Hiroshi Chuman,Yukio Kawashima
    Molecular Physics 2009

    被引用41

    Structure and Dynamics of the Surfactant Molecules in Dodecyltrimethylammonium·poly(α,l-Glutamate) Self-Assembled Complexes

    D Zanuy,J Casanovas,C Aleman
    Chemical Physics 2004

    被引用6

    Polarization and Solvatochromic Shift of Ortho-Betaine in Water

    Tertius L. Fonseca,Kaline Coutinho,Sylvio Canuto
    CHEMICAL PHYSICS 2008

    被引用30

    Calculation of the Free Energy of Solvation for Neutral Analogs of Amino Acid Side Chains

    A Villa,AE Mark
    Journal of Computational Chemistry 2002

    被引用174

    Theoretical Prediction of Partition Coefficients Via Molecular Electrostatic and Electronic Properties.

    O Lamarche,JA Platts,A Hersey
    Journal of Chemical Information and Computer Sciences 2004

    被引用16

    Excited State Intramolecular Proton Transfer in 1-(Trifluoroacetylamino)naphthaquinone: a CASPT2//CASSCF Computational Study

    A Cembran,JL Gao
    Molecular Physics 2006

    被引用11

    Monte Carlo simulation of the binary liquid mixture water—methanol

    Luiz Carlos Gomide Freitas
    Journal of Molecular Structure: THEOCHEM 1993

    被引用25

    Lanthanide Cation Extraction by Malonamide Ligands: from Liquid-Liquid Interfaces to Microemulsions. A Molecular Dynamics Study

    R Diss,G Wipff
    Physical chemistry chemical physics/PCCP Physical chemistry chemical physics 2005

    被引用32

    2-Aminopyrrole and simple 1-substituted 2-aminopyrroles: preparation and ab initio study on the effect of solvent on the amino–imino tautomeric equilibrium †

    Michael De Rosa,Roy P. Issac,Manuel Marquez,Modesto Orozco,Francisco J. Luque,Mark D. Timken
    JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 1999

    被引用21

    Solvent Effect on (2,2,6,6-Tetramethylpiperidine-1-yl)oxyl (TEMPO): a RISM-SCF-SEDD Study

    Marvin Jose F. Fernandez,Hirofumi Sato
    Theoretical Chemistry Accounts 2011

    被引用6

    Comparison of Two Simulation Methods to Compute Solvation Free Energies and Partition Coefficients.

    Li Yang,Alauddin Ahmed,Stanley I. Sandler
    Journal of Computational Chemistry 2012

    被引用28

    Ab Initio and Diffusion Monte Carlo Study of Uracil–water, Thymine–water, Cytosine–water, and Cytosine–(water)2

    T van Mourik,DM Benoit,SL Price,DC Clary
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2000

    被引用101

    Thermodynamic Stability of Hydrogen‐bonded Systems in Polar and Nonpolar Environments

    Hasan Pasalic,Adelia J. A. Aquino,Daniel Tunega,Georg Haberhauer,Martin H. Gerzabek,Herbert C. Georg,Tatiane F. Moraes,Kaline Coutinho,Sylvio Canuto,Hans Lischka
    Journal of Computational Chemistry 2010

    被引用31

    Contraction Process of an Electroactive Actuator Based on a One Microsecond Atomistic Molecular Dynamics Simulation.

    David Zanuy,Carlos Aleman
    Chemistry - A European Journal 2007

    被引用6

    Dimeric Capsules of Tetraurea Calix[4]arenes. MD Simulations and X-ray Structure, a Comparison

    I Thondorf,F Broda,K Rissanen,M Vysotsky,V Bohmer
    Journal of the Chemical Society Perkin Transactions 2 2002

    被引用44

    Improvements of DRISM Calculations: Symmetry Reduction and Hybrid Algorithms.

    Stefan Woelki,Hans-Helmut Kohler,Hartmut Krienke,Georg Schmeer
    Physical Chemistry Chemical Physics 2007

    被引用15

    Force Field Evaluation for Biomolecular Simulation: Free Enthalpies of Solvation of Polar and Apolar Compounds in Various Solvents.

    DP Geerke,WF van Gunsteren
    ChemPhysChem 2006

    被引用34

    Functionality mapping on internal surfaces of multidrug transporter AcrB based on molecular theory of solvation: implications for drug efflux pathway.

    Takashi Imai,Naoyuki Miyashita,Yuji Sugita,Andriy Kovalenko,Fumio Hirata,Akinori Kidera
    JOURNAL OF PHYSICAL CHEMISTRY B 2011

    被引用45

    Equilibria for the Adsorption of Antibiotics Onto Neutral Polymeric Sorbents: Experimental and Modeling Studies.

    MV CHAUBAL,GF PAYNE,CH REYNOLDS,RL ALBRIGHT
    Biotechnology and Bioengineering 1995

    被引用58

    Computational Prediction of Ionic Liquid 1-Octanol/water Partition Coefficients.

    Ganesh Kamath,Navendu Bhatnagar,Gary A. Baker,Sheila N. Baker,Jeffrey J. Potoff
    Physical Chemistry Chemical Physics 2012

    被引用32

    Theoretical Study of the Gauche-Trans Equilibrium with and Without an Intramolecular Hydrogen Bond for +H3NCH2CH2X Systems (X = OH, NH2, COO-) in Solution.

    Peter I. Nagy
    Physical chemistry chemical physics/PCCP Physical chemistry chemical physics 2012

    被引用6

    Molecular Dynamics Simulation of a Hydrated Phospholipid Bilayer.

    JW ESSEX,MM HANN,WG RICHARDS
    Philosophical Transactions of the Royal Society B Biological Sciences 1994

    被引用70

    The Role of Atomic Polarization in the Thermodynamics of Chloroform Partitioning to Lipid Bilayers.

    Igor Vorobyov,W. F. Drew Bennett,D. Peter Tieleman,Toby W. Allen,Sergei Noskov
    Journal of Chemical Theory and Computation 2012

    被引用47

    The Syn–anti Equilibrium for the COOH Group Reinvestigated. Theoretical Conformation Analysis for Acetic Acid in the Gas Phase and in Solution

    Peter I. Nagy
    COMPUTATIONAL AND THEORETICAL CHEMISTRY 2013

    被引用26

    The Solvation of Ions in Acetonitrile and Acetone: A Molecular Ornstein–Zernike Study

    J Richardi,PH Fries,H Krienke
    The Journal of Chemical Physics 1998

    被引用75

    The C6H6–(H2O)2 Complex: Theoretical Predictions of the Structure, Energetics, and Tunneling Dynamics

    JM Sorenson,JK Gregory,DC Clary
    The Journal of Chemical Physics 1997

    被引用38

    Three-dimensional Reference Interaction Site Model Self-Consistent Field Analysis of Solvent and Substituent Effects on the Absorption Spectra of Brooker's Merocyanine.

    Yuichi Tanaka,Norio Yoshida,Haruyuki Nakano
    Journal of Computational Chemistry 2015

    被引用7

    Data Disclaimer
    The page data are from open Internet sources, cooperative publishers and automatic analysis results through AI technology. We do not make any commitments and guarantees for the validity, accuracy, correctness, reliability, completeness and timeliness of the page data. If you have any questions, please contact us by email: report@aminer.cn
    Chat Paper
    【要点】：本文提出了一种通过流体模拟计算两种有机溶质在不同溶剂之间的相对分配系数差异的新方法，并通过计算自由能变化来获得分配系数（log P）。
    

    【方法】：该方法需要利用流体模拟，在两种溶剂中对两种溶质进行突变，并计算其溶解自由能的变化，采用蒙特卡洛统计力学模拟结合统计扰动理论来完成计算。
    

    【实验】：文中对八对有机溶质在水与氯仿之间的分配进行了模拟实验，使用的数据集名称未明确提及，但实验结果表明所提方法的有效性。