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Journal of Chemical Theory and Computation
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June 16, 2025
Adding the AMBER 14SB Force Field to the Stochastic Titration CpHMD Method
João G N Sequeira, Adrian E Roitberg, Miguel Machuqueiro
Journal of Chemical Information and Modeling
|
March 18, 2026
Force Field and Membrane Patch Size Effects on Atomistic Models of Aquaporin-7
Marta S P Batista, Miguel Machuqueiro, Bruno L Victor
The Journal of Physical Chemistry. B
|
December 4, 2012
Charge parametrization of the DvH-c3 heme group: validation using constant-(pH,E) molecular dynamics simulations
João Henriques, Paulo J Costa, Maria José Calhorda, et al.
Nucleic Acids Research
|
April 15, 2024
PypKa server: online pKa predictions and biomolecular structure preparation with precomputed data from PDB and AlphaFold DB
Pedro B P S Reis, Djork-Arné Clevert, Miguel Machuqueiro
Bioinformatics (Oxford, England)
|
July 14, 2021
pKPDB: a protein data bank extension database of pKa and pI theoretical values
Pedro B P S Reis, Djork-Arné Clevert, Miguel Machuqueiro
Journal of Chemical Theory and Computation
|
September 15, 2018
Biomolecular Simulations of Halogen Bonds with a GROMOS Force Field
Rafael Nunes, Diogo Vila-Viçosa, Miguel Machuqueiro, et al.
Journal of Chemical Theory and Computation
|
August 19, 2020
Improved GROMOS 54A7 Charge Sets for Phosphorylated Tyr, Ser, and Thr to Deal with pH-Dependent Binding Phenomena
Nuno F B Oliveira, Inês D S Pires, Miguel Machuqueiro
The Journal of Physical Chemistry. B
|
October 15, 2016
Exploring the Structural Properties of Positively Charged Peptide Dendrimers
Luís C S Filipe, Miguel Machuqueiro, Tamis Darbre, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Protonation of DMPC in a Bilayer Environment Using a Linear Response Approximation
Vitor H Teixeira, Diogo Vila-Viçosa, António M Baptista, et al.
The Journal of Physical Chemistry. B
|
April 13, 2026
Improving the Estimation of p<i>K</i><sub>a</sub> Values for All Titratable Amino Acids at the Water/Membrane Interface
Nuno F B Oliveira, Pedro B P S Reis, Miguel Machuqueiro
Page
of 10
Search research articles
Search
Showing results (21-30 of 98) with videos related to
Sort By:
Page
of 10
Journal of Chemical Theory and Computation
|
June 16, 2025
Adding the AMBER 14SB Force Field to the Stochastic Titration CpHMD Method
João G N Sequeira, Adrian E Roitberg, Miguel Machuqueiro
Journal of Chemical Information and Modeling
|
March 18, 2026
Force Field and Membrane Patch Size Effects on Atomistic Models of Aquaporin-7
Marta S P Batista, Miguel Machuqueiro, Bruno L Victor
The Journal of Physical Chemistry. B
|
December 4, 2012
Charge parametrization of the DvH-c3 heme group: validation using constant-(pH,E) molecular dynamics simulations
João Henriques, Paulo J Costa, Maria José Calhorda, et al.
Nucleic Acids Research
|
April 15, 2024
PypKa server: online pKa predictions and biomolecular structure preparation with precomputed data from PDB and AlphaFold DB
Pedro B P S Reis, Djork-Arné Clevert, Miguel Machuqueiro
Bioinformatics (Oxford, England)
|
July 14, 2021
pKPDB: a protein data bank extension database of pKa and pI theoretical values
Pedro B P S Reis, Djork-Arné Clevert, Miguel Machuqueiro
Journal of Chemical Theory and Computation
|
September 15, 2018
Biomolecular Simulations of Halogen Bonds with a GROMOS Force Field
Rafael Nunes, Diogo Vila-Viçosa, Miguel Machuqueiro, et al.
Journal of Chemical Theory and Computation
|
August 19, 2020
Improved GROMOS 54A7 Charge Sets for Phosphorylated Tyr, Ser, and Thr to Deal with pH-Dependent Binding Phenomena
Nuno F B Oliveira, Inês D S Pires, Miguel Machuqueiro
The Journal of Physical Chemistry. B
|
October 15, 2016
Exploring the Structural Properties of Positively Charged Peptide Dendrimers
Luís C S Filipe, Miguel Machuqueiro, Tamis Darbre, et al.
Journal of Chemical Theory and Computation
|
November 19, 2015
Protonation of DMPC in a Bilayer Environment Using a Linear Response Approximation
Vitor H Teixeira, Diogo Vila-Viçosa, António M Baptista, et al.
The Journal of Physical Chemistry. B
|
April 13, 2026
Improving the Estimation of p<i>K</i><sub>a</sub> Values for All Titratable Amino Acids at the Water/Membrane Interface
Nuno F B Oliveira, Pedro B P S Reis, Miguel Machuqueiro
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of 10