Class information for:
Level 1: FREE ENERGY CALCULATIONS//FREE ENERGY PERTURBATION//THERMODYNAMIC INTEGRATION

Basic class information
Bar chart of Publication_year

Last years might be incomplete

Hierarchy of classes
The table includes all classes above and classes immediately below the current class.


Cluster id Level Cluster label #P
6 4 CHEMISTRY, ORGANIC//CHEMISTRY, INORGANIC & NUCLEAR//CHEMISTRY, MULTIDISCIPLINARY 1698077
156 3       PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS//PROTEIN FOLDING//PROTEIN STRUCTURE PREDICTION 63028
269 2             PHYSICS, ATOMIC, MOLECULAR & CHEMICAL//JOURNAL OF CHEMICAL THEORY AND COMPUTATION//JOURNAL OF COMPUTATIONAL CHEMISTRY 19343
4262 1                   FREE ENERGY CALCULATIONS//FREE ENERGY PERTURBATION//THERMODYNAMIC INTEGRATION 1850

Terms with highest relevance score


rank Category termType chi_square shrOfCwithTerm shrOfTermInClass termInClass
1 FREE ENERGY CALCULATIONS authKW 322508 4% 25% 75
2 FREE ENERGY PERTURBATION authKW 319467 3% 38% 49
3 THERMODYNAMIC INTEGRATION authKW 303402 3% 35% 51
4 ONE STEP PERTURBATION authKW 187378 1% 100% 11
5 JOURNAL OF CHEMICAL THEORY AND COMPUTATION journal 150313 11% 4% 208
6 LINEAR INTERACTION ENERGY authKW 127743 1% 50% 15
7 BINDING FREE ENERGY authKW 127037 3% 15% 50
8 ALCHEMICAL authKW 121131 0% 89% 8
9 SAMPL5 authKW 113556 1% 67% 10
10 WATERMAP authKW 98550 0% 64% 9

Web of Science journal categories


chi_square_rank Category chi_square shrOfCwithTerm shrOfTermInClass termInClass
1 Physics, Atomic, Molecular & Chemical 9401 28% 0% 527
2 Chemistry, Physical 6869 41% 0% 762
3 Computer Science, Interdisciplinary Applications 4054 13% 0% 243
4 Biophysics 2838 15% 0% 275
5 Chemistry, Multidisciplinary 2634 26% 0% 483
6 Chemistry, Medicinal 2519 12% 0% 213
7 Biochemistry & Molecular Biology 1037 23% 0% 425
8 Computer Science, Information Systems 519 5% 0% 92
9 Mathematical & Computational Biology 92 2% 0% 30
10 Biochemical Research Methods 45 3% 0% 49

Address terms


chi_square_rank term chi_square shrOfCwithTerm shrOfTermInClass termInClass
1 MOL MODELING SIMULAT 92864 1% 24% 23
2 CAMBRIDGE MOL THER EUT PROGRAMME 68133 0% 67% 6
3 COMPUTAT BIOL BIOMOL DYNAM 34069 0% 100% 2
4 PHARMACEUT CHEM 513 PARNASSUS AVE 34069 0% 100% 2
5 COMPUTAT BIOL CHEM 29894 1% 15% 12
6 CHEM PHYS NIH 22711 0% 67% 2
7 CHEM PL BIOSCI COMPUTAT SCI 22711 0% 67% 2
8 COMPUTAT CHEM LEAD IDENTIFICAT OPTIMIZAT SUPPOR 22711 0% 67% 2
9 NANO SOFT MAT FUNSOM 22711 0% 67% 2
10 ABDULAZIZ ALSAUD COMPUTAT BIOMED 17034 0% 100% 1

Journals


chi_square_rank term chi_square shrOfCwithTerm shrOfTermInClass termInClass
1 JOURNAL OF CHEMICAL THEORY AND COMPUTATION 150313 11% 4% 208
2 JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN 90001 5% 5% 98
3 JOURNAL OF COMPUTATIONAL CHEMISTRY 72834 9% 3% 164
4 JOURNAL OF CHEMICAL INFORMATION AND MODELING 40480 5% 3% 88
5 JOURNAL OF PHYSICAL CHEMISTRY B 10472 8% 0% 156
6 PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS 6702 3% 1% 51
7 MOLECULAR SIMULATION 5640 2% 1% 30
8 JOURNAL OF CHEMICAL PHYSICS 3862 8% 0% 144
9 JOURNAL OF MEDICINAL CHEMISTRY 1951 3% 0% 51
10 PROTEIN ENGINEERING 1900 1% 1% 16

Author Key Words


chi_square_rank term chi_square shrOfCwithTerm shrOfTermInClass termInClass LCSH search Wikipedia search
1 FREE ENERGY CALCULATIONS 322508 4% 25% 75 Search FREE+ENERGY+CALCULATIONS Search FREE+ENERGY+CALCULATIONS
2 FREE ENERGY PERTURBATION 319467 3% 38% 49 Search FREE+ENERGY+PERTURBATION Search FREE+ENERGY+PERTURBATION
3 THERMODYNAMIC INTEGRATION 303402 3% 35% 51 Search THERMODYNAMIC+INTEGRATION Search THERMODYNAMIC+INTEGRATION
4 ONE STEP PERTURBATION 187378 1% 100% 11 Search ONE+STEP+PERTURBATION Search ONE+STEP+PERTURBATION
5 LINEAR INTERACTION ENERGY 127743 1% 50% 15 Search LINEAR+INTERACTION+ENERGY Search LINEAR+INTERACTION+ENERGY
6 BINDING FREE ENERGY 127037 3% 15% 50 Search BINDING+FREE+ENERGY Search BINDING+FREE+ENERGY
7 ALCHEMICAL 121131 0% 89% 8 Search ALCHEMICAL Search ALCHEMICAL
8 SAMPL5 113556 1% 67% 10 Search SAMPL5 Search SAMPL5
9 WATERMAP 98550 0% 64% 9 Search WATERMAP Search WATERMAP
10 FREE ENERGY SIMULATION 94331 1% 46% 12 Search FREE+ENERGY+SIMULATION Search FREE+ENERGY+SIMULATION

Core articles
The table includes core articles in the class. The following variables is taken into account for the relevance score of an article in a cluster c:
(1) Number of references referring to publications in the class.
(2) Share of total number of active references referring to publications in the class.
(3) Age of the article. New articles get higher score than old articles.
(4) Citation rate, normalized to year.

Classes with closest relation at Level 1


rank cluster_id2 link
1 4506 POISSON BOLTZMANN EQUATION//POISSON BOLTZMANN//IMPLICIT SOLVENT MODEL
2 1311 JOURNAL OF CHEMICAL INFORMATION AND MODELING//VIRTUAL SCREENING//JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
3 6273 POLARIZABLE FORCE FIELD//HYBRIDIZATION DISPLACEMENT CHARGE//ELECTRONEGATIVITY EQUALIZATION METHOD
4 6710 DIPARTIMENTO SCI BIOL AMBIENTALI//WORK OF CAVITY CREATION//CONVERGENCE TEMPERATURES
5 6490 GENERALIZED ENSEMBLE ALGORITHM//REPLICA EXCHANGE METHOD//SOFT MATTER SYST GRP
6 15031 LINK ATOM//EXTREMELY LOCALIZED MOLECULAR ORBITALS//QM MM
7 6229 MARKOV STATE MODEL//ENHANCED SAMPLING//IST SCI COMPUTAZ
8 12862 EWALD SUM//EWALD SUMMATION//EWALD METHOD
9 36602 DEHYDRON//ARGENTINE MATH IAM//BASILEA
10 12481 RISM//REFERENCE INTERACTION SITE MODEL//ADV ENERGY UTILIZAT

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