Departament de Física

Jordi Marti i Rabassa

Full professor
Campus Nord (UPC), Edifici B4-B5, Despatx B5-209
Jordi Girona, 1-3
08034 Barcelona

Telèfon: +34 934017184
E-Mail: jordi.martiupc.edu
Web del grup de recerca: http://simcon.upc.edu/en
Web personal: https://simcon.upc.edu/en/usr/jordi.marti

My main interest concerns the study of Condensed Matter Physics and Statistical Mechanics, focussing my work on the liquid phase. In recent years, I have mainly participated in the applications of computer simulation to biological systems, such as the study of oncogenes and the design of viable drugs for cancer treatment and the interactions of proteins and small-molecules with biomembranes. I'm also working on the study of helium nucleation inside the lead-lithium blankets of nuclear fusion reactors and on the computation of partition functions in condensed matter systems using advanced tools such as the Wang-Landau and the Annealed Importance Sampling techniques.


Short CV


2023 - present: Full Professor of Physics at the Department of Physics, Universitat Politècnica de Catalunya-Barcelona Tech
2002 - 2023: Associate Professor of Physics at the Department of Physics, Universitat Politècnica de Catalunya-Barcelona Tech
1996 - 2002: Full-time assistant professor of Physics at the Department of Physics and Nuclear Engineering, Universitat Politècnica de Catalunya-Barcelona Tech
1996: Post-doctoral fellow at Department of Chemistry at U.C.Berkeley and full-time researcher at Lawrence Berkeley National Laboratory, Berkeley, California, USA.
1990 - 1995: Ph.D. Physics. Thesis title: Anàlisi de l'espectre infraroig de l'aigua mitjançant simulacions de dinàmica molecular. Supervisor: Joan A. Padró. Departament de Física Fonamental, University of Barcelona.
1983 - 1988: B.Sc. Physics. Major: Theoretical Physics. University of Barcelona.


1- Henry's constant of helium in liquid lead-lithium alloys
Alvarez, E.; Laria, D.; Mazzanti, F.; Batet, L.; Marti, J.
Journal of molecular liquids 432, article 127719 (2025)

2- Unraveling atomic-scale mechanisms of GDP extraction catalyzed by SOS1 in KRAS-G12 and KRAS-D12 oncogenes
Hu, Z.; Marti, J.
Computers in biology and medicine 186, article 109599 (2025)

3- Mean field initialization of the annealed importance sampling algorithm for an efficient evaluation of the partition function using restricted Boltzmann machines
Prat Pou, Arnau; Romero, E.; Marti, J.; Mazzanti, F.
Entropy (Basel) 27, 2, article 171 (2025)

4- c-di-GMP inhibits rRNA methylation and impairs ribosome assembly in the presence of kanamycin
Yu, S.; Hu, Z.; Xu, X.; Liang, X.; Shen, J.; Liu, M.; Lin, M.; Chen, H.; Marti, J.; Tao, S.; Xu, Z.
EMBO Reports 26, 1367-1384 (2025)

5- Atomic-level mechanisms of abnormal activation in NRAS oncogenes from two dimensional free energy landscapes
Hu, Z.; Marti, J.
Nanoscale 17, 4047-4057 (2025)

6- Influence of local ordering in the permeation of Temozolomide through the brain plasmatic membrane
Ge, Y.; Lu, H.; Marti, J.
Biophysical chemistry 324, article 107457 (2025)

7- Isomer-sourced structure iteration methods for in silico development of inhibitors: Inducing GTP-bound NRAS-Q61 oncogenic mutations to an “off-like” state
Hu, Z.; Marti, J.
Computational and Structural Biotechnology Journal , (2024)

8- In silico drug derivatives for KRAS-G12D: free-energy surfaces in aqueous solution by well-tempered metadynamics simulations
Hu, Z.; Marti, J.
Molecular physics , (2024)

9- Henry's constant of helium in liquid alkali metals
Alvarez, E.; Laria, D.; Batet, L.; Marti, J.
Journal of molecular liquids 395, article 123853 (2024)

10- In silico design of a lipid-like compound targeting KRAS4B-G12D through non-covalent bonds
Lu, H.; Hu, Z.; Faraudo, J.; Marti, J.
Nanoscale 15, 19359-19368 (2023)

11- Nucleation of helium in pure liquid lithium
Alvarez, E.; Marti, J.; Mazzanti, F.; Batet, L.
Journal of chemical physics 159, 2 (2023)

12- Modeling and simulation of lipid membranes
Marti, J.; Calero, C.
Membranes 12, 549 (2022)

13- Nucleation of helium in liquid lithium at 843 K and high pressures
Marti, J.; Mazzanti, F.; Astrakharchik, G.; Batet, L.; Portos-Amill, L.; Pedreño, B.
Materials 15, 2866 (2022)

14- In silico drug design of benzothiadiazine derivatives interacting with phospholipid cell membranes
Hu, Zheyao; Marti, J.
Membranes 12, 331 (2022)

15- Predicting the conformational variability of oncogenic GTP-bound G12D mutated KRas-4B proteins at zwitterionic model cell membranes
Lu, Huixia; Marti, J.
Nanoscale 14, 3148-3158 (2022)

16- Discovering and targeting dynamic drugging pockets of oncogenic proteins: the role of magnesium in conformational changes of the G12D mutated Kirsten Rat Sarcoma-guanosine diphosphate complex
Hu, Z.; Marti, J.
International Journal of Molecular Sciences 23, 13865 (2022)

17- Microscopic interactions of melatonin, serotonin and tryptophan with zwitterionic phospholipid membranes
Marti, J. and Lu, Huixia
International Journal of Molecular Sciences 22, 2842 (2021)

18- Structure of benzothiadiazine at zwitterionic phospholipid cell membranes
Hu, Zheyao; Marti, J. and Lu, Huixia
Journal of Chemical Physics 155, 154303 (2021)

19- Cellular absorption of small molecules: free energy landscapes of melatonin binding at phospholipid membranes
Lu, Huixia ; Marti, J.
Scientific Reports 10, 9235 (2020)

20- Influence of cholesterol on the orientation of the farnesylated GTP-bound KRas-4B binding with anionic model membranes
Lu, Huixia ; Marti, J.
Membranes 10, 364 (2020)

21- Long-lasting salt bridges provide the anchoring mechanism of oncogenic kirsten rat sarcoma proteins at cell membranes
Lu, Huixia ; Marti, J.
Journal of Physical Chemistry Letters 11, 9938-9945 (2020)

22- Efficient recursive Adams-Bashforth methods in molecular dynamics simulations of N-body systems interacting through pairwise potentials
Marti, J. ; Díaz, B.
Molecular Simulation 46, 1248-1254 (2020)

23- Influence of cholesterol on the orientation of the farnesylated GTP-bound KRas-4B binding with anionic model membranes
Lu, Huixia and Marti, J.
Membranes 10, 364 (2020)

24- Binding and dynamics of melatonin at the interface of phosphatidylcholine-cholesterol membranes
Lu, Huixia ; Marti, J.
PloS one 14, e0224624 (2019)

25- Effects of cholesterol on the binding of the precursor neurotransmitter tryptophan to zwitterionic membranes
Lu, Huixia ; Marti, J.
Journal of Chemical Physics 149, 164906 (2018)

26- Binding free energies of small-molecules in phospholipid membranes: aminoacids, serotonin and melatonin
Lu, Huixia ; Marti, J.
Chemical Physics Letters 712, 190-195 (2018)

27- Surface behavior of aprotic mixtures: dimethyl sulfoxide/acetonitrile
Rodriguez, J. ; Elola, M. ; Marti, J. ; Laria, D.
Journal of Physical Chemistry C 121, 14618-14627 (2017)

28- Molecular dynamics of di-palmitoyl-phosphatidyl-choline biomembranes in ionic solution: adsorption of the precursor neurotransmitter tryptophan
Marti, J. ; Lu, Huixia
Procedia Computer Science 108, 1242-1250 (2017)

29- Structure and dynamics of water at carbon-based interfaces
Marti, J. ; Calero, C. ; Franzese, G.
Entropy: international and interdisciplinary journal of entropy and information studies 19, 135 (2017)

30- Free-energy surfaces of ionic adsorption in cholesterol-free and cholesterol-rich phospholipid membranes
Marti, J.
Molecular Simulation 44, 1136-1146 (2017)

31- Potentials of mean force in acidic proton transfer reactions in constrained geometries
Marti, J.
Molecular Simulation 43, 134-140 (2016)

32- Multistate empirical valence bond study of temperature and confinement effects on proton transfer in water inside hydrophobic nanochannels
Tahat, A. ; Marti, J.
Journal of Computational Chemistry 37, 1935-1946 (2016)

33- Pair interactions among ternary DPPC/POPC/cholesterol mixtures in liquid-ordered and liquid-disordered phases
Yang, J. ; Marti, J. ; Calero, C.
Soft Matter 12, 4557-4561 (2016)

34- Free energy landscapes of sodium ions bound to DMPC–cholesterol membrane surfaces at infinite dilution
Yang, J. ; Bonomi, M. ; Calero, C. ; Marti, J.
Physical Chemistry Chemical Physics 18, 9036-9041 (2016)

35- Proton transfer in liquid water confined inside graphene slabs
Tahat, A. ; Marti, J.
Physical Review E 92, 032402 (2015)

36- Specific ion binding at phospholipid membrane surfaces
Marti, J. ; Calero, C. ; Bonomi, M. ; Yang, J.
Journal of Chemical Theory and Computation 11, 4495-4499 (2015)

37- 1H nuclear spin relaxation of liquid water from molecular dynamics simulations
Calero, C. ; Marti, J. ; Guardia, E.
Journal of Physical Chemistry B 119, 1966-1973 (2015)

38- Dynamical aspects of intermolecular proton transfer in liquid water and low-density amorphous ices
Tahat, A. ; Marti, J.
Physical Review E 89, 052130 (2014)

39- Diffusion and spectroscopy of water and lipids in fully hydrated dimyristoylphosphatidylcholine bilayer membranes
Yang, J. ; Calero, C. ; Marti, J.
Journal of Chemical Physics 140, 104901 (2014)

40- Pattern recognition and data mining software based on artificial neural networks applied to proton transfer in aqueous environments
Tahat, A. ; Marti, J. ; Khwaldeh, A. ; Tahat, K.
Chinese Physics B 23, 046101 (2014)

41- Characterization of the methane-graphene hydrophobic interaction in aqueous solution from ab initio simulations
Calero, C. ; Marti, J. ; Guardia, E. ; Masia, M.
Journal of Chemical Theory and Computation 9, 5070-5075 (2013)

42- Size effects on water adsorbed on hydrophobic probes at the nanometric scale
Calero, C. ; Gordillo, C. ; Marti, J.
Journal of Chemical Physics 138, 214702 (2013)

43- AJAC: atomic data calculation tool in Python
Tahat, A. ; Marti, J. ; Tahat, K. ; Khwaldeh, A.
Chinese Physics B 22, 048901 (2013)

44- Atomic data mining numerical methods, source code SQlite with Python
Khwaldeh, A. ; Tahat, A. ; Marti, J. ; Tahat, M.
Procedia - Social and behavioral sciences 73, 232-239 (2013)

45- Excess protons in mesoscopic water-acetone nanoclusters
Semino, R. ; Marti, J. ; Guardia, E. ; Laria, D.
Journal of Chemical Physics 137, 194301 (2012)

46- Software refactoring: solving the time-dependent Schrodinger equation via fast Fourier transforms and parallel programming
Khwaldeh, A. ; Tahat, A. ; Marti, J.
Journal of Applied Sciences 12, 2115-2127 (2012)

47- Maintenance and reengineering of software: creating a Visual C++ graphical user interface to perform specific tasks related to soil structure interaction in poroelastic soil
Khwaldeh, A. ; Tahat, A. ; Marti, J. ; Tahat, M.
Information technology journal 11, 1553-1569 (2012)

48- Specific ion effects in aqueous eletrolyte solutions confined within graphene sheets at the nanometric scale
Sala Viñas, J. ; Guardia, E. ; Marti, J.
Physical Chemistry Chemical Physics 14, 10799-10808 (2012)

49- Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field
Sala Viñas, J. ; Guardia, E. ; Marti, J. ; Spangberg, D. ; Masia, M.
Journal of Chemical Physics 136, 054103 (2012)

50- "Aqueous electrolytes confined within functionalized silica nanopores"
Videla, P. ; Marti, J. ; Guardia, E. ; Laria, D. ; Sala, J.
Journal of Chemical Physics 135, 104503 (2011)

51- Wetting and prewetting of water on top of a single sheet of hexagonal boron nitride
Gordillo, C. ; Marti, J.
Physical Review E 84, 011602 (2011)

52- Water on graphene surfaces
Gordillo, C. ; Marti, J.
Journal of Physics: Condensed Matter 22, 284111 (2010)

53- Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model
Sala, J. ; Guardia, E. ; Marti, J.
Journal of Chemical Physics 132, 214505 (2010)

54- "Molecular dynamics simulations of water confined in graphene nanochannels: from ambient to supercritical environments"
Marti, J. ; Guardia, E. ; Sala, J.
Journal of Molecular Liquids 153, 72-78 (2010)

55- Effect of Surface Roughness on the Static and Dynamic Properties of Water Adsorbed on Graphene
Gordillo, M. C. ; Marti, J.
Journal of Physical Chemistry B 114, 4583-4589 (2010)

56- Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micelles
Rodriguez, J. ; Laria, D. ; Guardia, E. ; Marti, J.
Physical Chemistry Chemical Physics 11, 1484-1490 (2009)

57- Molecular dynamics simulations of supercritical water confined within a carbon-slit pore
Marti, J. ; Guardia, E. ; Gordillo, M. C. ; Sala, J.
Physical Review E 79, 031606 (2009)

58- Structure of water adsorbed on a single graphene sheet
Gordillo, M. C. ; Marti, J.
Physical Review B 78, 075432 (2008)

59- Exploring the picosecond time domain of the solvation dynamics of coumarin 153 within beta-cyclodextrins
Rodriguez, J. ; Marti, J. ; Guardia, E. ; Laria, D.
Journal of Physical Chemistry B 112, 8990-8998 (2008)

60- Liquid water confined in carbon nanochannels at high temperatures
Nagy, G. ; Gordillo, M. C. ; Guardia, E. ; Marti, J.
Journal of Physical Chemistry B 111, 12524-12530 (2007)

61- Protons in non-ionic aqueous reverse micelles
Rodriguez, J. ; Marti, J. ; Guardia, E. ; Laria, D.
Journal of Physical Chemistry B 111, 4432-4439 (2007)

62- High temperature behavior of water inside flat graphite nanochannels
Gordillo, M. C. ; Marti, J.
Physical Review B 75, 5436 (2007)

63- Molecular dynamics simulation of liquid water confined inside graphite channels: dielectric and dynamical properties
Marti, J. ; Guardia, E. ; Nagy, G. ; Gordillo, M. C.
Journal of Physical Chemistry B 110, 23987-23994 (2006)

64- Reorientational dynamics of water in aquoeus ionic solutions at supercritical conditions: a compter simulations study
Guardia, E. ; Laria, D. ; Marti, J.
Journal of Molecular Liquids 125, 107-114 (2006)

65- Hydrogen bond structure and dynamics in aqueous electrolytes at ambient and supercritical conditions
Guardia, E. ; Marti, J. ; Laria, D.
Journal of Physical Chemistry B 110, 6332-6338 (2006)

66- Molecular simulation of liquid water confined inside graphite channels: thermodynamics and structural properties
Marti, J. ; Nagy, G. ; Gordillo, M. C. ; Guardia, E.
Journal of Chemical Physics 124, 094703 (2006)

67- Ion solvation in aqueous supercritical electrolyte solutions at finite concentrations: a computer simulation study
Guardia, E. ; Marti, J. ; Padro, J.
Theoretical chemistry accounts 115, 161-169 (2006)

68- Temperature dependence of the generalized frequency distribution of water molecules: comparison of experiments and molecular dynamics simulations
Lisichkin, Y. ; Saharova, L. ; Marti, J. ; Novikov, A.
Molecular simulation 31, 1019-1025 (2005)

69- Structure of water nanoconfined between hydrophobic surfaces
Marti, J. ; Nagy, G. ; Gordillo, M. C.
Journal of Chemical Physics 123, 054707 (2005)

70- A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions
Guardia, E. ; Marti, J. ; Garcia, L. ; Laria, D.
Journal of Molecular Liquids 117, 63-67 (2005)

71- A molecular dynamics transition path sampling study of model lipid bilayer membranes in aqueous environments
Marti, J.
Journal of Physics: Condensed Matter 16, 5669-5678 (2004)

72- Transition path sampling study of flip-flop transitions in model lipid bilayer membranes
Marti, J. ; Csajka, F.
Physical Review E 69, 061918 (2004)

73- Protons in supercritical water: a multistate empirical valence bond study
Laria, D. ; Marti, J. ; Guardia, E.
Journal of the American Chemical Society 126, 2125-2134 (2004)

74- Density and temperature effects on the orientational and dielectric properties of supercritical water
Guardia, E. ; Marti, J.
Physical Review E 69, 011502 (2004)

75- Structure and dynamics of liquid water adsorbed on the external walls of carbon nanotubes
Marti, J. ; Gordillo, M. C.
Journal of Chemical Physics 119, 12540-12546 (2003)

76- Water on the outside of carbon nanotube bundles
Gordillo, M. C. ; Marti, J.
Physical Review B 67, 205425 (2003)

77- Flip-flop dynamics in a model lipid bilayer membrane
Marti, J. ; Csajka, F.
Europhysics Letters 61, 409-414 (2003)

78- An interpretation of the low-frequency spectrum of liquid water
Padro, J. ; Marti, J.
Journal of Chemical Physics 118, 452-453 (2003)

79- Density dependence of reorientational dynamics in supercritical water
Guardia, E. ; Marti, J.
Journal of Molecular Liquids 101, 137-147 (2002)

80- Reorientational motions in sub- and supercritical water under extreme confinement
Marti, J. ; Guardia, E. ; Gordillo, M. C.
Chemical Physics Letters 365, 536-541 (2002)

81- Molecular dynamics description of a layer of water molecules on a hydrophobic surface
Gordillo, M. C. ; Marti, J.
Journal of Chemical Physics 117, 3425-3430 (2002)

82- Dynamics in hydrogen bonded liquids: water and alcohols
Guardia, E. ; Marti, J. ; Padro, J. ; Saiz, L. ; Komolkin, A.
Journal of Molecular Liquids 96, 3-17 (2002)

83- Microscopic dynamics of confined supercritical water
Marti, J. ; Gordillo, M. C.
Chemical Physics Letters 354, 227-232 (2002)

84- Transition path sampling study of the local molecular structure in the aqueous solvation of sodium-chloride
Marti, J.
Molecular simulation 27, 169-185 (2001)

85- Temperature effects on the static and dynamic properties of liquid water inside nanotubes
Marti, J. ; Gordillo, M. C.
Physical Review E 64, 021504 (2001)

86- Hydrogen bonding in supercritical water confined in carbon nanotubes
Gordillo, M. C. ; Marti, J.
Chemical Physics Letters 341, 250-254 (2001)

87- Time-dependent properties of liquid water isotopes adsorbed in carbon nanotubes
Marti, J. ; Gordillo, M. C.
Journal of Chemical Physics 114, 10486-10492 (2001)

88- "Effects of confinement on the vibrational spectra of liquid water adsorbed in carbon nanotubes"
Marti, J. ; Gordillo, M. C.
Physical Review B 63, 5430 (2001)

89- Hydrogen bond structure of liquid water confined in nanotubes
Gordillo, M. C. ; Marti, J.
Chemical Physics Letters 329, 341-345 (2000)

90- Stochastic transition pathways in the aqueous sodium chloride dissociation process
Marti, J. ; Csajka, F. ; Chandler, D.
Chemical Physics Letters 328, 169-176 (2000)

91- The aqueous solvation of sodium chloride: a Monte Carlo transition path sampling study
Marti, J. ; Csajka, F.
Journal of Chemical Physics 113, 1154-1161 (2000)

92- "Dynamic properties of hydrogen-bonded networks in supercritical water"
Marti, J.
Physical Review E 61, 449-456 (2000)

93- Rotation-vibration coupling in liquid water investigated by molecular dynamics simulation
Marti, J. ; Padro, J.
Molecular simulation 23, 55-62 (1999)

94- Analysis of the hydrogen bonding and vibrational spectra of supercritical model water by molecular dynamics simulations
Marti, J.
Journal of Chemical Physics 110, 6876-6886 (1999)

95- "Molecular dynamics simulation of liquid water along the coexistence curve: hydrogen bonds and vibrational spectra"
Marti, J. ; Padro, J. ; Guardia, E.
Journal of Chemical Physics 105, 639-649 (1996)

96- "A molecular dynamics study of heavy water steam"
Marti, J. ; Padro, J. ; Guardia, E.
Molecular Physics 86, 263-271 (1995)

97- "Hydrogen bonding influence on the intermolecular vibrational spectra of liquid methanol"
Marti, J. ; Padro, J. ; Guardia, E.
Journal of Molecular Liquids 64, 12647-12654 (1995)

98- "Dielectric properties and infrared spectra of liquid water: influence of the dynamic cross correlations"
Marti, J. ; Guardia, E. ; Padro, J.
Journal of Chemical Physics 101, 10883-10891 (1994)

99- "Molecular dynamics calculation of the infrared spectra in liquid h2o-d2o mixtures"
Marti, J. ; Padro, J. ; Guardia, E.
Journal of Molecular Liquids 62, 17-31 (1994)

100- "Molecular dynamics simulation of liquid water at 523k"
Padro, J. ; Marti, J. ; Guardia, E.
Journal of Physics: Condensed Matter 6, 2283-2290 (1994)

101- "Computer simulation of molecular motions in liquids: infrared spectra of water and heavy water"
Marti, J. ; Padro, J. ; Guardia, E.
Molecular simulation 11, 321-336 (1993)