1. Research
  2. Molecular Modelling and Bioinformatics
  3. Molecular Modelling and Bioinformatics publications

Molecular Modelling and Bioinformatics publications

Changes in the free-energy landscape of p38α MAP kinase through its canonical activation and binding events as studied by enhanced molecular dynamics simulations
Kuzmanic A, Sutto L, Saladino G, Nebreda AR, Gervasio FL and Orozco M.
Elife, 6 (2017)
Proton Dynamics in Protein Mass Spectrometry
Li J, Lyu W, Rossetti G, Konijnenberg A, Natalello A, Ippoliti E, Orozco M, Sobott F, Grandori R and Carloni P.
J Phys Chem Lett, 8 (6), 1105-1112 (2017)
Efficient siRNA-peptide conjugation for specific targeted delivery into tumor cells
Gandioso A, Massaguer A, Villegas N, Salvans C, Sánchez D, Brun-Heath I, Marchán V, Orozco M and Terrazas M.
Chem Commun, 53 (19), 2870-2873 (2017)
Discrete Molecular Dynamics Approach to the Study of Disordered and Aggregating Proteins
Emperador A and Orozco M.
J Chem Theory Comput, 13 (3), 1454-1461 (2017)
Chapter 7: Methods to Trace Conformational Transitions
Sfriso P, Orozco M
, - 217-244 (2017)
Principles for designing proteins with cavities formed by curved β sheets
Marcos E, Basanta B, Chidyausiku TM, Tang Y, Oberdorfer G, Liu G, Swapna GV, Guan R, Silva DA, Dou J, Pereira JH, Xiao R, Sankaran B, Zwart PH, Montelione GT and Baker D.
Science, 355 (6321), 201-206 (2017)
How accurate are accurate force-fields for B-DNA?
Dans PD, Ivani I, Hospital A, Portella G, González C and Orozco M.
Nucleic Acids Res, 45 (7), 4217-4230 (2017)
The Multiple Roles of Waters in Protein Solvation
Hospital A, Candotti M, Gelpí JL and Orozco M.
J Phys Chem B, 121 (15), 3636-3643 (2017)
The Role of Unconventional Hydrogen Bonds in Determining BII Propensities in B-DNA
Balaceanu A, Pasi M, Dans PD, Hospital A, Lavery R and Orozco M.
J Phys Chem Lett, 8 (1), 21-28 (2017)
Quantification of Pathway Cross-talk Reveals Novel Synergistic Drug Combinations for Breast Cancer
Jaeger S, Igea A, Arroyo R, Alcalde V, Canovas B, Orozco M, Nebreda AR and Aloy P.
Cancer Res, 77 (2), 459-469 (2017)

* shared senior authorship