Walking on the free energy hypersurface of the 18‐crown‐6 ion system using free energy derivatives

Piotr Cieplak; David A. Pearlman; Peter A. Kollman

doi:10.1063/1.468117

Walking on the free energy hypersurface of the 18‐crown‐6 ion system using free energy derivatives

The Journal of Chemical Physics ◽

10.1063/1.468117 ◽

1994 ◽

Vol 101 (1) ◽

pp. 627-633 ◽

Cited By ~ 13

Author(s):

Piotr Cieplak ◽

David A. Pearlman ◽

Peter A. Kollman

Keyword(s):

Free Energy ◽

Energy Derivatives ◽

Energy Hypersurface

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Free-energy derivatives and structure optimization within quasiharmonic lattice dynamics

Physical Review B ◽

10.1103/physrevb.56.14380 ◽

1997 ◽

Vol 56 (22) ◽

pp. 14380-14390 ◽

Cited By ~ 70

Author(s):

M. B. Taylor ◽

G. D. Barrera ◽

N. L. Allan ◽

T. H. K. Barron

Keyword(s):

Free Energy ◽

Lattice Dynamics ◽

Structure Optimization ◽

Energy Derivatives

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Free energy derivatives: A new method for probing the convergence problem in free energy calculations

Journal of Computational Chemistry ◽

10.1002/jcc.540150112 ◽

1994 ◽

Vol 15 (1) ◽

pp. 105-123 ◽

Cited By ~ 42

Author(s):

David A. Pearlman

Keyword(s):

Free Energy ◽

Free Energy Calculations ◽

New Method ◽

Convergence Problem ◽

Energy Calculations ◽

Energy Derivatives

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Cumulant expansion of the free energy: Application to free energy derivatives and component analysis

The Journal of Chemical Physics ◽

10.1063/1.472921 ◽

1996 ◽

Vol 105 (24) ◽

pp. 11246-11260 ◽

Cited By ~ 20

Author(s):

G. Archontis ◽

M. Karplus

Keyword(s):

Free Energy ◽

Component Analysis ◽

Cumulant Expansion ◽

Energy Derivatives ◽

Energy Application

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Analytical first and second energy derivatives of the generalized conductorlike screening model for free energy of solvation

The Journal of Chemical Physics ◽

10.1063/1.470048 ◽

1995 ◽

Vol 103 (9) ◽

pp. 3709-3717 ◽

Cited By ~ 51

Author(s):

Thanh N. Truong ◽

Eugene V. Stefanovich

Keyword(s):

Free Energy ◽

Free Energy Of Solvation ◽

Energy Derivatives ◽

Screening Model ◽

Derivatives Of

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Designing molecular complexes using free-energy derivatives from liquid-state integral equation theory

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/28/34/344004 ◽

2016 ◽

Vol 28 (34) ◽

pp. 344004 ◽

Cited By ~ 1

Author(s):

Florian Mrugalla ◽

Stefan M Kast

Keyword(s):

Integral Equation ◽

Free Energy ◽

Liquid State ◽

Molecular Complexes ◽

Integral Equation Theory ◽

Energy Derivatives

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A technique to study molecular recognition in drug design: Preliminary application of free energy derivatives to inhibition of a malarial cysteine protease

Journal of Molecular Recognition ◽

10.1002/(sici)1099-1352(199603)9:2<103::aid-jmr246>3.0.co;2-a ◽

1996 ◽

Vol 9 (2) ◽

pp. 103-112 ◽

Cited By ~ 4

Author(s):

Piotr Cieplak ◽

Peter A. Kollman

Keyword(s):

Free Energy ◽

Molecular Recognition ◽

Drug Design ◽

Cysteine Protease ◽

Energy Derivatives ◽

Preliminary Application

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Analytical expressions of the free energy derivatives for molecules in solution. Application to the geometry optimization

International Journal of Quantum Chemistry ◽

10.1002/qua.560560876 ◽

1995 ◽

Vol 56 (S29) ◽

pp. 695-702 ◽

Cited By ~ 23

Author(s):

Maurizio Cossi ◽

Jacopo Tomasi ◽

Roberto Cammi

Keyword(s):

Free Energy ◽

Geometry Optimization ◽

Energy Derivatives ◽

Analytical Expressions

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Can one predict protein stability? An attempt to do so for residue 133 of T4 lysozyme using a combination of free energy derivatives, PROFEC, and free energy perturbation methods

Proteins Structure Function and Bioinformatics ◽

10.1002/(sici)1097-0134(19980901)32:4<438::aid-prot4>3.0.co;2-c ◽

1998 ◽

Vol 32 (4) ◽

pp. 438-458 ◽

Cited By ~ 17

Author(s):

Lu Wang ◽

David L. Veenstra ◽

Randall J. Radmer ◽

Peter A. Kollman

Keyword(s):

Free Energy ◽

Protein Stability ◽

Perturbation Methods ◽

Free Energy Perturbation ◽

T4 Lysozyme ◽

Energy Derivatives ◽

Energy Perturbation ◽

Do So

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Bounds for free energy derivatives using renormalization group methods

Journal of Statistical Physics ◽

10.1007/bf01007991 ◽

1980 ◽

Vol 22 (1) ◽

pp. 91-96

Author(s):

Michael N. Barber ◽

Peter T. Binns

Keyword(s):

Free Energy ◽

Renormalization Group ◽

Energy Derivatives ◽

Group Methods ◽

Renormalization Group Methods

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Applications of free energy derivatives to analog design

Perspectives in Drug Discovery and Design ◽

10.1007/bf02174469 ◽

1995 ◽

Vol 3 (1) ◽

pp. 106-122 ◽

Cited By ~ 8

Author(s):

Yuan-Ping Pang ◽

Peter A. Kollman

Keyword(s):

Free Energy ◽

Analog Design ◽

Energy Derivatives

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