1- 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)

2- 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)

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

4- 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)

5- 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)

6- 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)

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

8- 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)

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

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

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

12- 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)

13- 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)

14- 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)

15- 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)

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

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

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

19- 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)

20- 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)

21- 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)

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

23- 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)

24- 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)

25- 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)

26- 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)

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

28- 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)

29- 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)

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

31- 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)

32- 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)

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

34- 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)

35- 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)

36- 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)

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

38- 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)

39- 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)

40- 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)

41- 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)

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

43- 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)

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

45- 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)

46- 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)

47- "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)

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

49- 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)

50- 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)

51- 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)

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

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

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

55- 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)

56- 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)

57- 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)

58- 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)

59- 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)

60- 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)

61- 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)

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

63- 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)

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

65- 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)

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

67- 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)

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

69- 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)

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

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

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

73- 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)

74- 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)

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

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

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

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

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

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

81- "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)

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

83- 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)

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

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

86- 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)

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

88- "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)

89- "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)

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

91- "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)

92- "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)

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

94- "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)