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Improving virtual screening results with MM/GBSA and MM/PBSA rescoring
Improving virtual screening results with MM/GBSA and MM/PBSA rescoring
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Improving virtual screening results with MM/GBSA and MM/PBSA rescoring

Sahakyan, Harutyun

Journal of computer-aided molecular design, 2021-06, Vol.35 (6), p.731-736 [Periódico revisado por pares]

Cham: Springer International Publishing

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2
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies
Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies
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Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host–guest binding energies

Mikulskis, Paulius ; Cioloboc, Daniela ; Andrejić, Milica ; Khare, Sakshi ; Brorsson, Joakim ; Genheden, Samuel ; Mata, Ricardo A. ; Söderhjelm, Pär ; Ryde, Ulf

Journal of computer-aided molecular design, 2014-04, Vol.28 (4), p.375-400 [Periódico revisado por pares]

Cham: Springer International Publishing

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3
SAMPL7 blind challenge: quantum–mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules
SAMPL7 blind challenge: quantum–mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules
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SAMPL7 blind challenge: quantum–mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules

Fındık, Basak Koca ; Haslak, Zeynep Pinar ; Arslan, Evrim ; Aviyente, Viktorya

Journal of computer-aided molecular design, 2021-07, Vol.35 (7), p.841-851 [Periódico revisado por pares]

Cham: Springer International Publishing

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4
Quantum mechanical polar surface area
Quantum mechanical polar surface area
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Quantum mechanical polar surface area

Schaftenaar, Gijs ; de Vlieg, Jakob

Journal of computer-aided molecular design, 2012-03, Vol.26 (3), p.311-318 [Periódico revisado por pares]

Dordrecht: Springer Netherlands

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5
Computer-aided drug discovery research at a global contract research organization
Computer-aided drug discovery research at a global contract research organization
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Computer-aided drug discovery research at a global contract research organization

Kitchen, Douglas B.

Journal of computer-aided molecular design, 2017-03, Vol.31 (3), p.309-318 [Periódico revisado por pares]

Cham: Springer International Publishing

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6
The SAMPL4 host–guest blind prediction challenge: an overview
The SAMPL4 host–guest blind prediction challenge: an overview
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The SAMPL4 host–guest blind prediction challenge: an overview

Muddana, Hari S. ; Fenley, Andrew T. ; Mobley, David L. ; Gilson, Michael K.

Journal of computer-aided molecular design, 2014-04, Vol.28 (4), p.305-317 [Periódico revisado por pares]

Cham: Springer International Publishing

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7
Kinetic barriers in the isomerization of substituted ureas: implications for computer-aided drug design
Kinetic barriers in the isomerization of substituted ureas: implications for computer-aided drug design
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Kinetic barriers in the isomerization of substituted ureas: implications for computer-aided drug design

Loeffler, Johannes R. ; Ehmki, Emanuel S. R. ; Fuchs, Julian E. ; Liedl, Klaus R.

Journal of computer-aided molecular design, 2016-05, Vol.30 (5), p.391-400 [Periódico revisado por pares]

Cham: Springer International Publishing

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8
SAMPL6 host–guest challenge: binding free energies via a multistep approach
SAMPL6 host–guest challenge: binding free energies via a multistep approach
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SAMPL6 host–guest challenge: binding free energies via a multistep approach

Eken, Yiğitcan ; Patel, Prajay ; Díaz, Thomas ; Jones, Michael R. ; Wilson, Angela K.

Journal of computer-aided molecular design, 2018-10, Vol.32 (10), p.1097-1115 [Periódico revisado por pares]

Cham: Springer International Publishing

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9
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)
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Binding free energies in the SAMPL5 octa-acid host–guest challenge calculated with DFT-D3 and CCSD(T)

Caldararu, Octav ; Olsson, Martin A. ; Riplinger, Christoph ; Neese, Frank ; Ryde, Ulf

Journal of computer-aided molecular design, 2017-01, Vol.31 (1), p.87-106 [Periódico revisado por pares]

Cham: Springer International Publishing

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10
SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations
SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations
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SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations

Amezcua, Martin ; El Khoury, Léa ; Mobley, David L.

Journal of computer-aided molecular design, 2021, Vol.35 (1), p.1-35 [Periódico revisado por pares]

Cham: Springer International Publishing

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