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Journal of chemical information and modeling

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scopus ncbi ulakbim sci
Short Name J Chem Inf Model
Abbreviated Name j chem inf model
ISSN 1549-960X
Aim and Scope
URL
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Publications Per Year

Recent Articles (26 total)

2020
Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method.
Hens, Remco;Rahbari, Ahmadreza;Caro-Ortiz, Sebastián;Dawass, Noura;Erdős, Máté;Poursaeidesfahani, Ali;Salehi, Hirad S;Celebi, Alper T;Ramdin, Mahinder;Moultos, Othonas A;Dubbeldam, David;Vlugt, Thijs J H;
348 views DOI Abstract
2019
A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1-Ligand Binding Free Energy Calculation.
Rifai, Eko Aditya;van Dijk, Marc;Vermeulen, Nico P E;Yanuar, Arry;Geerke, Daan P;
346 views DOI Abstract
2019
OntoKin: An Ontology for Chemical Kinetic Reaction Mechanisms.
Farazi, Feroz;Akroyd, Jethro;Mosbach, Sebastian;Buerger, Philipp;Nurkowski, Daniel;Salamanca, Maurin;Kraft, Markus;
346 views DOI Abstract
2020
Large-Scale Parallel Implementation of Hartree-Fock Exchange Energy on Real-Space Grids Using 3D-Parallel Fast Fourier Transform.
Takahashi, Hideaki;Sakuraba, Shun;Morita, Akihiro;
Vol. 60 , No. 3 , pp. 1376-1389
343 views DOI Abstract
2020
The Role of Electrostatics and Folding Kinetics on the Thermostability of Homologous Cold Shock Proteins.
Ferreira, Paulo Henrique Borges;Freitas, Frederico Campos;McCully, Michelle E;Slade, Gabriel Gouvêa;Oliveira, Ronaldo Junio de;
329 views DOI Abstract
2019
Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields.
McDonagh, James L;Shkurti, Ardita;Bray, David J;Anderson, Richard L;Pyzer-Knapp, Edward;
314 views DOI Abstract
2019
Chemically Modified Carbon Nanohorns as Nanovectors of the Cisplatin Drug: A Molecular Dynamics Study.
Almeida, Eduardo R;De Souza, Leonardo A;De Almeida, Wagner B;Dos Santos, Hélio F;
306 views DOI Abstract
2019
Evaluation of Force-Field Calculations of Lattice Energies on a Large Public Dataset, Assessment of Pharmaceutical Relevance and Comparison to Density Functional Theory.
Marchese Robinson, Richard Liam;Geatches, Dawn Lesley;Morris, Chris;Mackenzie, Rebecca;Maloney, Andrew G P;Roberts, Kevin J;Moldovan, Alexandru;Chow, Ernest;Pencheva, Klimentina;Vatvani, Dinesh Ramesh Mirpuri;
298 views DOI Abstract
2019
Systematic exploration of protein conformational space using a Distance Geometry approach.
Malliavin, Therese E;Mucherino, Antonio;Lavor, Carlile;Liberti, Leo;
277 views DOI Abstract
2019
Prediction and Interpretable Visualization of Retrosynthetic Reactions using Graph Convolutional Networks.
Ishida, Shoichi;Terayama, Kei;Kojima, Ryosuke;Takasu, Kiyosei;Okuno, Yasushi;
262 views DOI Abstract
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