(Q45375558)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22782845%20AND%20SRC:MED&resulttype=core&format=json

7 February 2020

title

Binding energies of five molecular pincers calculated by explicit and implicit solvent models (English)

1 reference

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7 February 2020

1

1 reference

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7 February 2020

Milan Jakubek

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22782845%20AND%20SRC:MED&resulttype=core&format=json

7 February 2020

author name string

Bohumil Dolenský

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22782845%20AND%20SRC:MED&resulttype=core&format=json

7 February 2020

Petr Bouř

series ordinal

4

1 reference

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7 February 2020

language of work or name

1 reference

10 July 2012

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22782845%20AND%20SRC:MED&resulttype=core&format=json

Journal of Computational Chemistry

7 February 2020

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22782845%20AND%20SRC:MED&resulttype=core&format=json

7 February 2020

volume

33

1 reference

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7 February 2020

issue

29

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7 February 2020

page(s)

2310-2317

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Molecular clips and tweezers hosting neutral guests

7 February 2020

cites work

1 reference

Crystal engineering for pi-pi stacking via interaction between electron-rich and electron-deficient heteroaromatics

21 January 2018

1 reference

Molecular tweezer and clip in aqueous solution: unexpected self-assembly, powerful host-guest complex formation, quantum chemical 1H NMR shift calculation

21 January 2018

1 reference

Molecular clip and tweezer introduce new mechanisms of enzyme inhibition

21 January 2018

1 reference

Investigating inclusion complexes using quantum chemical methods.

21 January 2018

1 reference

Accurate description of van der Waals complexes by density functional theory including empirical corrections

21 January 2018

1 reference

The X3LYP extended density functional accurately describes H-bonding but fails completely for stacking

21 January 2018

1 reference

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

21 January 2018

1 reference

Formation and relaxation of excited states in solution: a new time dependent polarizable continuum model based on time dependent density functional theory.

21 January 2018

1 reference

A time-dependent polarizable continuum model: theory and application

21 January 2018

1 reference

Empirical solvent correction for multiple amide group vibrational modes

21 January 2018

1 reference

On the influence of the water electrostatic field on the amide group vibrational frequencies

21 January 2018

1 reference

Explicit versus implicit solvent modeling of Raman optical activity spectra.

21 January 2018

1 reference

Structure of the alanine hydration shell as probed by NMR chemical shifts and indirect spin-spin coupling

21 January 2018

1 reference

The statistical-thermodynamic basis for computation of binding affinities: a critical review

21 January 2018

1 reference

THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method

21 January 2018

1 reference

Calculation of absolute protein-ligand binding affinity using path and endpoint approaches

21 January 2018

1 reference

Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models

21 January 2018

1 reference

Overcoming regioselectivity issues inherent in bis-Tröger's base preparation.

21 January 2018

1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

Continuous surface charge polarizable continuum models of solvation. I. General formalism.

21 January 2018

1 reference

Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions

21 January 2018

1 reference

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

21 January 2018

1 reference

Note on an Approximation Treatment for Many-Electron Systems

21 January 2018

1 reference

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

21 January 2018

1 reference

Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements

21 January 2018

1 reference

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

21 January 2018

1 reference

Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

21 January 2018

1 reference

Development and testing of a general amber force field

21 January 2018

1 reference

The nature of .pi.-.pi. interactions

21 January 2018

1 reference

Glycine and alanine: a theoretical study of solvent effects upon energetics and molecular response properties

21 January 2018

1 reference

Modeling solvent effects on chiroptical properties

21 January 2018

1 reference

The Synthesis and Characterization of all Diastereomers of a Linear Symmetrically Fused Tris-Tröger's Base Analogue: New Chiral Cleft Compounds

21 January 2018

1 reference

Semiempirical Quantum Mechanical Method PM6-DH2X Describes the Geometry and Energetics of CK2-Inhibitor Complexes Involving Halogen Bonds Well, While the Empirical Potential Fails

21 January 2018

1 reference

Molecular Interactions of Nucleic Acid Bases. A Review of Quantum-Chemical Studies

21 January 2018

1 reference

Molecular and Supramolecular Objects from Glycoluril

21 January 2018

1 reference

4 June 2024

https://opencitations.net/index/api/v1/citations/10.1021/AR9702684

Novel concave building block for the synthesis of organic hosts

1 reference

4 June 2024

https://opencitations.net/index/api/v1/citations/10.1021/JA00237A064

Identifiers

DOI

10.1002/JCC.23063

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22782845%20AND%20SRC:MED&resulttype=core&format=json

journals/jcc/KesslerJDB12

7 February 2020

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22782845%20AND%20SRC:MED&resulttype=core&format=json