Roberto Lins
Roberto Lins
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NWChem: Past, present, and future
E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ...
The Journal of chemical physics 152 (18), 2020
A new GROMOS force field for hexopyranose‐based carbohydrates
RD Lins, PH Hünenberger
Journal of computational chemistry 26 (13), 1400-1412, 2005
Developing a dynamic pharmacophore model for HIV-1 integrase
HA Carlson, KM Masukawa, K Rubins, FD Bushman, WL Jorgensen, ...
Journal of medicinal chemistry 43 (11), 2100-2114, 2000
Trehalose–protein interaction in aqueous solution
RD Lins, CS Pereira, PH Hünenberger
Proteins: Structure, Function, and Bioinformatics 55 (1), 177-186, 2004
A consistent potential energy parameter set for lipids: dipalmitoylphosphatidylcholine as a benchmark of the GROMOS96 45A3 force field
I Chandrasekhar, M Kastenholz, RD Lins, C Oostenbrink, LD Schuler, ...
European Biophysics Journal 32, 67-77, 2003
Interaction of the disaccharide trehalose with a phospholipid bilayer: a molecular dynamics study
CS Pereira, RD Lins, I Chandrasekhar, LCG Freitas, PH Hünenberger
Biophysical journal 86 (4), 2273-2285, 2004
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
An improved nucleic acid parameter set for the GROMOS force field
TA Soares, PH Hünenberger, MA Kastenholz, V Kräutler, T Lenz, RD Lins, ...
Journal of computational chemistry 26 (7), 725-737, 2005
Characterization of chitin and chitosan molecular structure in aqueous solution
EF Franca, RD Lins, LCG Freitas, TP Straatsma
Journal of Chemical Theory and Computation 4 (12), 2141-2149, 2008
GROMOS 53A6GLYC, an Improved GROMOS Force Field for Hexopyranose-Based Carbohydrates
L Pol-Fachin, VH Rusu, H Verli, RD Lins
Journal of chemical theory and computation 8 (11), 4681-4690, 2012
Variational particle number approach for rational compound design
OA von Lilienfeld, RD Lins, U Rothlisberger
Physical review letters 95 (15), 153002, 2005
Computer simulation of the rough lipopolysaccharide membrane of Pseudomonas aeruginosa
RD Lins, TP Straatsma
Biophysical journal 81 (2), 1037-1046, 2001
Chitosan molecular structure as a function of N‐acetylation
EF Franca, LCG Freitas, RD Lins
Biopolymers 95 (7), 448-460, 2011
A glycam-based force field for simulations of lipopolysaccharide membranes: parametrization and validation
KN Kirschner, RD Lins, A Maass, TA Soares
Journal of chemical theory and computation 8 (11), 4719-4731, 2012
In vitro evolution of a peptide with a hematite binding motif that may constitute a natural metal-oxide binding archetype
BH Lower, RD Lins, Z Oestreicher, TP Straatsma, MF Hochella Jr, L Shi, ...
Environmental science & technology 42 (10), 3821-3827, 2008
Polymorphisms in fibronectin binding protein A of Staphylococcus aureus are associated with infection of cardiovascular devices
SK Lower, S Lamlertthon, NN Casillas-Ituarte, RD Lins, R Yongsunthon, ...
Proceedings of the National Academy of Sciences 108 (45), 18372-18377, 2011
Molecular dynamics studies on the HIV-1 integrase catalytic domain
RD Lins, JM Briggs, TP Straatsma, HA Carlson, J Greenwald, S Choe, ...
Biophysical journal 76 (6), 2999-3011, 1999
Rational Zika vaccine design via the modulation of antigen membrane anchors in chimpanzee adenoviral vectors
C López-Camacho, P Abbink, RA Larocca, W Dejnirattisai, M Boyd, ...
Nature communications 9 (1), 2441, 2018
Significant performance enhancement of polymer resins by bioinspired dynamic bonding
S Seo, DW Lee, JS Ahn, K Cunha, E Filippidi, SW Ju, E Shin, BS Kim, ...
Advanced materials 29 (39), 1703026, 2017
Prediction of HIV-1 integrase/viral DNA interactions in the catalytic domain by fast molecular docking
AA Adesokan, VA Roberts, KW Lee, RD Lins, JM Briggs
Journal of medicinal chemistry 47 (4), 821-828, 2004
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