Class information for:
Level 1: ENVIRONM IND CHEM//ONE STEP PERTURBATION//SAMPL4

Basic class information
ID Publications Average number
of references		 Avg. shr. active
ref. in WoS
3431 1911 48.9 76%


Bar chart of Publication_year

Last years might be incomplete

Classes in level above (level 2)


ID, lev.
above		 Publications Label for level above
42 31225 PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS//PROTEIN STRUCTURE PREDICTION//PROTEIN FOLDING

Terms with highest relevance score


Rank Term Type of term Relevance score
(tfidf)		 Class's shr.
of term's tot.
occurrences		 Shr. of publ.
in class containing
term		 Num. of
publ. in
class
1 ENVIRONM IND CHEM Address 31 92% 1% 12
2 ONE STEP PERTURBATION Author keyword 23 100% 1% 10
3 SAMPL4 Author keyword 21 90% 0% 9
4 THERMODYNAMIC INTEGRATION Author keyword 20 36% 2% 45
5 FREE ENERGY PERTURBATION Author keyword 20 37% 2% 42
6 LINEAR INTERACTION ENERGY Author keyword 17 63% 1% 17
7 FREE ENERGY CALCULATIONS Author keyword 17 33% 2% 42
8 FREE ENERGY CALCULATION Author keyword 11 29% 2% 32
9 FREE ENERGY PERTURBATION METHOD Author keyword 11 100% 0% 6
10 HYDRATION FREE ENERGIES Author keyword 8 37% 1% 18

Web of Science journal categories

Author Key Words


Rank Web of Science journal category Relevance score
(tfidf)		 Class's shr.
of term's tot.
occurrences		 Shr. of publ.
in class containing
term		 Num. of
publ. in
class		 LCSH search Wikipedia search
1 ONE STEP PERTURBATION 23 100% 1% 10 Search ONE+STEP+PERTURBATION Search ONE+STEP+PERTURBATION
2 SAMPL4 21 90% 0% 9 Search SAMPL4 Search SAMPL4
3 THERMODYNAMIC INTEGRATION 20 36% 2% 45 Search THERMODYNAMIC+INTEGRATION Search THERMODYNAMIC+INTEGRATION
4 FREE ENERGY PERTURBATION 20 37% 2% 42 Search FREE+ENERGY+PERTURBATION Search FREE+ENERGY+PERTURBATION
5 LINEAR INTERACTION ENERGY 17 63% 1% 17 Search LINEAR+INTERACTION+ENERGY Search LINEAR+INTERACTION+ENERGY
6 FREE ENERGY CALCULATIONS 17 33% 2% 42 Search FREE+ENERGY+CALCULATIONS Search FREE+ENERGY+CALCULATIONS
7 FREE ENERGY CALCULATION 11 29% 2% 32 Search FREE+ENERGY+CALCULATION Search FREE+ENERGY+CALCULATION
8 FREE ENERGY PERTURBATION METHOD 11 100% 0% 6 Search FREE+ENERGY+PERTURBATION+METHOD Search FREE+ENERGY+PERTURBATION+METHOD
9 HYDRATION FREE ENERGIES 8 37% 1% 18 Search HYDRATION+FREE+ENERGIES Search HYDRATION+FREE+ENERGIES
10 FREE ENERGY SIMULATION 8 48% 1% 12 Search FREE+ENERGY+SIMULATION Search FREE+ENERGY+SIMULATION

Key Words Plus


Rank Web of Science journal category Relevance score
(tfidf)		 Class's shr.
of term's tot.
occurrences		 Shr. of publ.
in class containing
term		 Num. of
publ. in
class
1 THERMODYNAMIC INTEGRATION 74 47% 6% 115
2 PERTURBATION CALCULATIONS 57 54% 4% 74
3 BINDING FREE ENERGIES 50 36% 6% 113
4 FREE ENERGY CALCULATIONS 49 17% 14% 267
5 PROTEIN LIGAND BINDING 32 42% 3% 59
6 HYDRATION FREE ENERGIES 30 28% 5% 93
7 RELATIVE FREE ENERGY 27 92% 1% 11
8 SINGLE SIMULATION 26 87% 1% 13
9 SPACE OVERLAP MEASURES 24 91% 1% 10
10 ABSOLUTE FREE ENERGIES 22 63% 1% 22

Journals

Reviews


Title Publ. year Cit. Active references % act. ref.
to same field
CHARMM: The Biomolecular Simulation Program 2009 2048 616 13%
Direct methods for computing single-molecule entropies from molecular simulations 2015 2 90 63%
A 2ND GENERATION FORCE-FIELD FOR THE SIMULATION OF PROTEINS, NUCLEIC-ACIDS, AND ORGANIC-MOLECULES 1995 7169 58 24%
Calculation of protein-ligand binding affinities 2007 388 126 35%
Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition 2012 45 108 63%
Calculating structures and free energies of complex molecules: Combining molecular mechanics and continuum models 2000 1536 44 34%
Computations of Standard Binding Free Energies with Molecular Dynamics Simulations 2009 181 116 63%
Molecular Recognition and Ligand Association 2013 33 131 62%
Molecular dynamics simulations and drug discovery 2011 105 56 30%
All-atom empirical potential for molecular modeling and dynamics studies of proteins 1998 6458 78 10%

Address terms


Rank Address term Relevance score
(tfidf)		 Class's shr.
of term's tot.
occurrences		 Shr. of publ.
in class containing
term		 Num. of
publ. in
class
1 ENVIRONM IND CHEM 31 92% 0.6% 12
2 MOL MODELING SIMULAT 7 29% 1.0% 20
3 CAMBRIDGE MOL THER EUT PROGRAMME 7 67% 0.3% 6
4 CHEM PHYS NIH 2 67% 0.1% 2
5 CHEM PL BIOSCI COMPUTAT SCI 2 67% 0.1% 2
6 COMPUTAT CHEM LEAD IDENTIFICAT OPTIMIZAT SUPPOR 2 67% 0.1% 2
7 ENVIRONM FINE CHEM 2 67% 0.1% 2
8 ENVIRONM LIVING CHEM 2 67% 0.1% 2
9 NANO SOFT MAT FUNSOM 2 67% 0.1% 2
10 PHYS CHEM INSIGHTS GRP 2 43% 0.2% 3

Related classes at same level (level 1)


Rank Relatedness score Related classes
1 0.0000195421 POISSON BOLTZMANN EQUATION//POISSON BOLTZMANN//BIOMOLECULAR ELECTROSTATICS
2 0.0000150089 EWALD METHODS//EWALD SUM//CUTOFF METHOD
3 0.0000149348 PROTEIN HYDRATION//INTERNAL SOLVENT//SOLVENT MODELING
4 0.0000142003 MARKOV STATE MODELS//TRANSITION PATH SAMPLING//TRANSITION PATH THEORY
5 0.0000132360 POLARIZABLE FORCE FIELD//HYBRIDIZATION DISPLACEMENT CHARGE//EXCHANGE REPULSION
6 0.0000128225 JOURNAL OF CHEMICAL INFORMATION AND MODELING//VIRTUAL SCREENING//JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
7 0.0000128065 DIPARTIMENTO SCI BIOL AMBIENTALI//CAVITY CREATION//WORK OF CAVITY CREATION
8 0.0000124089 BAKER CHEM CHEM BIOL//REPLICA EXCHANGE METHOD//GENERALIZED ENSEMBLE ALGORITHM
9 0.0000112581 EXTREMELY LOCALIZED MOLECULAR ORBITALS//ASEP MD//LINK ATOM
10 0.0000110637 BIOPHYS MODELING SIMULAT//ALL ATOM RECONSTRUCTION//BIOL MODELING SIMULAT