Follow
Pedro E. M. Lopes
Pedro E. M. Lopes
CSO, FastCompChem, Lda
Verified email at fastcompchem.pt - Homepage
Title
Cited by
Cited by
Year
CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields
K Vanommeslaeghe, E Hatcher, C Acharya, S Kundu, S Zhong, J Shim, ...
Journal of computational chemistry 31 (4), 671-690, 2010
65062010
Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone ϕ, ψ and Side-Chain χ1 and χ2 Dihedral Angles
RB Best, X Zhu, J Shim, PEM Lopes, J Mittal, M Feig, AD MacKerell Jr
Journal of chemical theory and computation 8 (9), 3257-3273, 2012
41872012
Polarizable force field for peptides and proteins based on the classical drude oscillator
PEM Lopes, J Huang, J Shim, Y Luo, H Li, B Roux, AD MacKerell Jr
Journal of chemical theory and computation 9 (12), 5430-5449, 2013
4162013
Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications
PEM Lopes, B Roux, AD MacKerell
Theoretical Chemistry Accounts 124, 11-28, 2009
3932009
Development of an empirical force field for silica. Application to the quartz− water interface
PEM Lopes, V Murashov, M Tazi, E Demchuk, AD MacKerell
The Journal of Physical Chemistry B 110 (6), 2782-2792, 2006
2772006
Recent developments and applications of the CHARMM force fields
X Zhu, PEM Lopes, AD MacKerell Jr
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (1), 167-185, 2012
2422012
Current status of protein force fields for molecular dynamics simulations
PEM Lopes, O Guvench, AD MacKerell
Molecular modeling of proteins, 47-71, 2015
2372015
Polarizable empirical force field for aromatic compounds based on the classical drude oscillator
PEM Lopes, G Lamoureux, B Roux, AD MacKerell
The Journal of Physical Chemistry B 111 (11), 2873-2885, 2007
1932007
A polarizable force field of dipalmitoylphosphatidylcholine based on the classical drude model for molecular dynamics simulations of lipids
J Chowdhary, E Harder, PEM Lopes, L Huang, AD MacKerell Jr, B Roux
The Journal of Physical Chemistry B 117 (31), 9142-9160, 2013
1822013
Atomic level anisotropy in the electrostatic modeling of lone pairs for a polarizable force field based on the classical Drude oscillator
E Harder, VM Anisimov, IV Vorobyov, PEM Lopes, SY Noskov, ...
Journal of chemical theory and computation 2 (6), 1587-1597, 2006
1752006
Accurate calculation of hydration free energies using pair-specific Lennard-Jones parameters in the CHARMM Drude polarizable force field
CM Baker, PEM Lopes, X Zhu, B Roux, AD MacKerell Jr
Journal of chemical theory and computation 6 (4), 1181-1198, 2010
1602010
Recent advances in polarizable force fields for macromolecules: microsecond simulations of proteins using the classical Drude oscillator model
J Huang, PEM Lopes, B Roux, AD MacKerell Jr
The journal of physical chemistry letters 5 (18), 3144-3150, 2014
1542014
Six-site polarizable model of water based on the classical Drude oscillator
W Yu, PEM Lopes, B Roux, AD MacKerell
The Journal of chemical physics 138 (3), 2013
1312013
Polarizable empirical force field for nitrogen‐containing heteroaromatic compounds based on the classical Drude oscillator
PEM Lopes, G Lamoureux, AD Mackerell Jr
Journal of computational chemistry 30 (12), 1821-1838, 2009
822009
Wiley Interdiscip
X Zhu, PEM Lopes, AD MacKerell
Rev.: Comput. Mol. Sci 2 (1), 167-185, 2012
812012
The small molecule IMR-1 inhibits the notch transcriptional activation complex to suppress tumorigenesis
L Astudillo, TG Da Silva, Z Wang, X Han, K Jin, J VanWye, X Zhu, ...
Cancer research 76 (12), 3593-3603, 2016
732016
MacKerell Jr AD
J Huang, PEM Lopes, B Roux
Recent Advances in Polarizable Force Fields for Macromolecules: Microsecond …, 2014
652014
Inhibition of the bacterial heme oxygenases from Pseudomonas aeruginosa and Neisseria meningitidis: novel antimicrobial targets
LM Furci, P Lopes, S Eakanunkul, S Zhong, AD MacKerell, A Wilks
Journal of medicinal chemistry 50 (16), 3804-3813, 2007
642007
Polarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator
X He, PEM Lopes, AD MacKerell Jr
Biopolymers 99 (10), 724-738, 2013
582013
Polarizable force field for molecular ions based on the classical Drude oscillator
FY Lin, PEM Lopes, E Harder, B Roux, AD MacKerell Jr
Journal of chemical information and modeling 58 (5), 993-1004, 2018
552018
The system can't perform the operation now. Try again later.
Articles 1–20