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Partial Charges in Periodic Systems: Improving Electrostatic Potential (ESP) Fitting via Total Dipole Fluctuations and Multiframe Approaches.

Journal of chemical theory and computation

Gabrieli A, Sant M, Demontis P, Suffritti GB.
PMID: 26574464
J Chem Theory Comput. 2015 Aug 11;11(8):3829-43. doi: 10.1021/acs.jctc.5b00503. Epub 2015 Jul 23.

Two major improvements to the state-of-the-art Repeating Electrostatic Potential Extracted Atomic (REPEAT) method, for generating accurate partial charges for molecular simulations of periodic structures, are here developed. The first, D-REPEAT, consists in the simultaneous fit of the electrostatic potential...

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Gabrieli A, Sant M, Demontis P, et al. Partial Charges in Periodic Systems: Improving Electrostatic Potential (ESP) Fitting via Total Dipole Fluctuations and Multiframe Approaches. J Chem Theory Comput. 2015;11(8):3829-43doi: 10.1021/acs.jctc.5b00503.
Gabrieli, A., Sant, M., Demontis, P., & Suffritti, G. B. (2015). Partial Charges in Periodic Systems: Improving Electrostatic Potential (ESP) Fitting via Total Dipole Fluctuations and Multiframe Approaches. Journal of chemical theory and computation, 11(8), 3829-43. https://doi.org/10.1021/acs.jctc.5b00503
Gabrieli, Andrea, et al. "Partial Charges in Periodic Systems: Improving Electrostatic Potential (ESP) Fitting via Total Dipole Fluctuations and Multiframe Approaches." Journal of chemical theory and computation vol. 11,8 (2015): 3829-43. doi: https://doi.org/10.1021/acs.jctc.5b00503
Gabrieli A, Sant M, Demontis P, Suffritti GB. Partial Charges in Periodic Systems: Improving Electrostatic Potential (ESP) Fitting via Total Dipole Fluctuations and Multiframe Approaches. J Chem Theory Comput. 2015 Aug 11;11(8):3829-43. doi: 10.1021/acs.jctc.5b00503. Epub 2015 Jul 23. PMID: 26574464.
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A network of discrete events for the representation and analysis of diffusion dynamics.

The Journal of chemical physics

Pintus AM, Pazzona FG, Demontis P, Suffritti GB.
PMID: 26567654
J Chem Phys. 2015 Nov 14;143(18):184115. doi: 10.1063/1.4935574.

We developed a coarse-grained description of the phenomenology of diffusive processes, in terms of a space of discrete events and its representation as a network. Once a proper classification of the discrete events underlying the diffusive process is carried...

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Pintus AM, Pazzona FG, Demontis P, et al. A network of discrete events for the representation and analysis of diffusion dynamics. J Chem Phys. 2015;143(18):184115doi: 10.1063/1.4935574.
Pintus, A. M., Pazzona, F. G., Demontis, P., & Suffritti, G. B. (2015). A network of discrete events for the representation and analysis of diffusion dynamics. The Journal of chemical physics, 143(18), 184115. https://doi.org/10.1063/1.4935574
Pintus, Alberto M, et al. "A network of discrete events for the representation and analysis of diffusion dynamics." The Journal of chemical physics vol. 143,18 (2015): 184115. doi: https://doi.org/10.1063/1.4935574
Pintus AM, Pazzona FG, Demontis P, Suffritti GB. A network of discrete events for the representation and analysis of diffusion dynamics. J Chem Phys. 2015 Nov 14;143(18):184115. doi: 10.1063/1.4935574. PMID: 26567654.
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Memantine: New prospective in bipolar disorder treatment.

World journal of psychiatry

Serra G, Demontis F, Serra F, De Chiara L, Spoto A, Girardi P, Vidotto G, Serra G.
PMID: 25540723
World J Psychiatry. 2014 Dec 22;4(4):80-90. doi: 10.5498/wjp.v4.i4.80.

UNLABELLED: We review preclinical and clinical evidences strongly suggesting that memantine, an old drug currently approved for Alzheimer's dementia, is an effective treatment for acute mania and for the prevention of manic/hypomanic and depressive recurrences of manic-depressive illness. Lithium...

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Serra G, Demontis F, Serra F, et al. Memantine: New prospective in bipolar disorder treatment. World J Psychiatry. 2014;4(4):80-90doi: 10.5498/wjp.v4.i4.80.
Serra, G., Demontis, F., Serra, F., De Chiara, L., Spoto, A., Girardi, P., Vidotto, G., & Serra, G. (2014). Memantine: New prospective in bipolar disorder treatment. World journal of psychiatry, 4(4), 80-90. https://doi.org/10.5498/wjp.v4.i4.80
Serra, Giulia, et al. "Memantine: New prospective in bipolar disorder treatment." World journal of psychiatry vol. 4,4 (2014): 80-90. doi: https://doi.org/10.5498/wjp.v4.i4.80
Serra G, Demontis F, Serra F, De Chiara L, Spoto A, Girardi P, Vidotto G, Serra G. Memantine: New prospective in bipolar disorder treatment. World J Psychiatry. 2014 Dec 22;4(4):80-90. doi: 10.5498/wjp.v4.i4.80. PMID: 25540723; PMCID: PMC4274590.
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Molecular dynamics simulation study of superhydrated perdeuterated natrolite using a new interaction potential model.

The journal of physical chemistry. B

Demontis P, Gulín-Gonzalez J, Suffritti GB.
PMID: 16599532
J Phys Chem B. 2006 Apr 13;110(14):7513-8. doi: 10.1021/jp060503c.

To test a new interaction potential, molecular dynamics simulations of zeolite natrolite were performed for the structures under ambient conditions hydrated by perdeuterated water and at high pressure (1.87 GPa) in the superhydrated phase, which were recently studied by...

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Demontis P, Gulín-Gonzalez J, Suffritti GB. Molecular dynamics simulation study of superhydrated perdeuterated natrolite using a new interaction potential model. J Phys Chem B. 2006;110(14):7513-8doi: 10.1021/jp060503c.
Demontis, P., Gulín-Gonzalez, J., & Suffritti, G. B. (2006). Molecular dynamics simulation study of superhydrated perdeuterated natrolite using a new interaction potential model. The journal of physical chemistry. B, 110(14), 7513-8. https://doi.org/10.1021/jp060503c
Demontis, Pierfranco, et al. "Molecular dynamics simulation study of superhydrated perdeuterated natrolite using a new interaction potential model." The journal of physical chemistry. B vol. 110,14 (2006): 7513-8. doi: https://doi.org/10.1021/jp060503c
Demontis P, Gulín-Gonzalez J, Suffritti GB. Molecular dynamics simulation study of superhydrated perdeuterated natrolite using a new interaction potential model. J Phys Chem B. 2006 Apr 13;110(14):7513-8. doi: 10.1021/jp060503c. PMID: 16599532.
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From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. I. Structure of the algorithm.

The Journal of chemical physics

Pazzona FG, Demontis P, Suffritti GB.
PMID: 20025338
J Chem Phys. 2009 Dec 21;131(23):234703. doi: 10.1063/1.3267635.

In the study of adsorption of simple adsorbates in microporous materials like zeolites, thermodynamic models of small grand-canonical cells with very local interactions [e.g., see K. G. Ayappa, J. Chem. Phys. 111, 4736 (1999)] have been proven to be...

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Pazzona FG, Demontis P, Suffritti GB. From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. I. Structure of the algorithm. J Chem Phys. 2009;131(23):234703doi: 10.1063/1.3267635.
Pazzona, F. G., Demontis, P., & Suffritti, G. B. (2009). From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. I. Structure of the algorithm. The Journal of chemical physics, 131(23), 234703. https://doi.org/10.1063/1.3267635
Pazzona, Federico G, et al. "From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. I. Structure of the algorithm." The Journal of chemical physics vol. 131,23 (2009): 234703. doi: https://doi.org/10.1063/1.3267635
Pazzona FG, Demontis P, Suffritti GB. From thermodynamic cell models to partitioning cellular automata for diffusion in zeolites. I. Structure of the algorithm. J Chem Phys. 2009 Dec 21;131(23):234703. doi: 10.1063/1.3267635. PMID: 20025338.
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Computer simulations of dynamic crossover phenomena in nanoconfined water.

Journal of physics. Condensed matter : an Institute of Physics journal

Suffritti GB, Demontis P, Gulín-González J, Masia M.
PMID: 22277640
J Phys Condens Matter. 2012 Feb 15;24(6):064110. doi: 10.1088/0953-8984/24/6/064110. Epub 2012 Jan 25.

In order to study dynamic crossover phenomena in nanoconfined water we performed a series of molecular dynamics (MD) computer simulations of water clusters adsorbed in zeolites, which are microporous crystalline aluminosilicates containing channels and cavities of nanometric dimensions. We...

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Suffritti GB, Demontis P, Gulín-González J, et al. Computer simulations of dynamic crossover phenomena in nanoconfined water. J Phys Condens Matter. 2012;24(6):064110doi: 10.1088/0953-8984/24/6/064110.
Suffritti, G. B., Demontis, P., Gulín-González, J., & Masia, M. (2012). Computer simulations of dynamic crossover phenomena in nanoconfined water. Journal of physics. Condensed matter : an Institute of Physics journal, 24(6), 064110. https://doi.org/10.1088/0953-8984/24/6/064110
Suffritti, G B, et al. "Computer simulations of dynamic crossover phenomena in nanoconfined water." Journal of physics. Condensed matter : an Institute of Physics journal vol. 24,6 (2012): 064110. doi: https://doi.org/10.1088/0953-8984/24/6/064110
Suffritti GB, Demontis P, Gulín-González J, Masia M. Computer simulations of dynamic crossover phenomena in nanoconfined water. J Phys Condens Matter. 2012 Feb 15;24(6):064110. doi: 10.1088/0953-8984/24/6/064110. Epub 2012 Jan 25. PMID: 22277640.
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New high-pressure phases of ice.

Physical review letters

Demontis P, Klein ML, LeSar R.
PMID: 10038311
Phys Rev Lett. 1988 May 30;60(22):2284-2287. doi: 10.1103/PhysRevLett.60.2284.

No abstract available.

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Demontis P, Klein ML, LeSar R. New high-pressure phases of ice. Phys Rev Lett. 1988;60(22):2284-2287doi: 10.1103/PhysRevLett.60.2284.
Demontis, P., Klein, M. L., & LeSar, R. (1988). New high-pressure phases of ice. Physical review letters, 60(22), 2284-2287. https://doi.org/10.1103/PhysRevLett.60.2284
Demontis, et al. "New high-pressure phases of ice." Physical review letters vol. 60,22 (1988): 2284-2287. doi: https://doi.org/10.1103/PhysRevLett.60.2284
Demontis P, Klein ML, LeSar R. New high-pressure phases of ice. Phys Rev Lett. 1988 May 30;60(22):2284-2287. doi: 10.1103/PhysRevLett.60.2284. PMID: 10038311.
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Human Pathophysiological Adaptations to the Space Environment.

Frontiers in physiology

Demontis GC, Germani MM, Caiani EG, Barravecchia I, Passino C, Angeloni D.
PMID: 28824446
Front Physiol. 2017 Aug 02;8:547. doi: 10.3389/fphys.2017.00547. eCollection 2017.

Space is an extreme environment for the human body, where during long-term missions microgravity and high radiation levels represent major threats to crew health. Intriguingly, space flight (SF) imposes on the body of highly selected, well-trained, and healthy individuals...

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Demontis GC, Germani MM, Caiani EG, et al. Human Pathophysiological Adaptations to the Space Environment. Front Physiol. 2017;8:547doi: 10.3389/fphys.2017.00547.
Demontis, G. C., Germani, M. M., Caiani, E. G., Barravecchia, I., Passino, C., & Angeloni, D. (2017). Human Pathophysiological Adaptations to the Space Environment. Frontiers in physiology, 8547. https://doi.org/10.3389/fphys.2017.00547
Demontis, Gian C, et al. "Human Pathophysiological Adaptations to the Space Environment." Frontiers in physiology vol. 8 (2017): 547. doi: https://doi.org/10.3389/fphys.2017.00547
Demontis GC, Germani MM, Caiani EG, Barravecchia I, Passino C, Angeloni D. Human Pathophysiological Adaptations to the Space Environment. Front Physiol. 2017 Aug 02;8:547. doi: 10.3389/fphys.2017.00547. eCollection 2017. PMID: 28824446; PMCID: PMC5539130.
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A clinical perspective on electronically collecting patient-reported outcomes at the point-of-care for overactive bladder.

Canadian Urological Association journal = Journal de l'Association des urologues du Canada

Desantis D, Baverstock RJ, Civitarese A, Crump RT, Carlson KV.
PMID: 27942273
Can Urol Assoc J. 2016 Nov-Dec;10(11):E359-E366. doi: 10.5489/cuaj.3757. Epub 2016 Nov 10.

INTRODUCTION: Collecting patient-reported outcomes (PROs) can inform the treatment and management of overactive bladder (OAB). However, collecting these data at the point-of-care can be time-consuming and have a negative impact on a clinic's workflow. The purpose of this study...

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Desantis D, Baverstock RJ, Civitarese A, et al. A clinical perspective on electronically collecting patient-reported outcomes at the point-of-care for overactive bladder. Can Urol Assoc J. 2016;10(11):E359-E366doi: 10.5489/cuaj.3757.
Desantis, D., Baverstock, R. J., Civitarese, A., Crump, R. T., & Carlson, K. V. (2016). A clinical perspective on electronically collecting patient-reported outcomes at the point-of-care for overactive bladder. Canadian Urological Association journal = Journal de l'Association des urologues du Canada, 10(11), E359-E366. https://doi.org/10.5489/cuaj.3757
Desantis, Darren, et al. "A clinical perspective on electronically collecting patient-reported outcomes at the point-of-care for overactive bladder." Canadian Urological Association journal = Journal de l'Association des urologues du Canada vol. 10,11 (2016): E359-E366. doi: https://doi.org/10.5489/cuaj.3757
Desantis D, Baverstock RJ, Civitarese A, Crump RT, Carlson KV. A clinical perspective on electronically collecting patient-reported outcomes at the point-of-care for overactive bladder. Can Urol Assoc J. 2016 Nov-Dec;10(11):E359-E366. doi: 10.5489/cuaj.3757. Epub 2016 Nov 10. PMID: 27942273; PMCID: PMC5140027.
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Stability of refrigerated whole blood samples for osmotic fragility test.

Hematology, transfusion and cell therapy

Salvagno GL, Demonte D, Dima F, Bovo C, Lippi G.
PMID: 31439519
Hematol Transfus Cell Ther. 2020 Apr - Jun;42(2):134-138. doi: 10.1016/j.htct.2019.06.001. Epub 2019 Aug 12.

BACKGROUND: The osmotic fragility test (OFT), conventionally used for assisting the diagnosis of many erythrocyte disorders, is a manual and time-consuming analysis not daily performed in many medical laboratories. This study was aimed at defining the stability of whole...

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Salvagno GL, Demonte D, Dima F, et al. Stability of refrigerated whole blood samples for osmotic fragility test. Hematol Transfus Cell Ther. 2019;42(2):134-138doi: 10.1016/j.htct.2019.06.001.
Salvagno, G. L., Demonte, D., Dima, F., Bovo, C., & Lippi, G. (2020). Stability of refrigerated whole blood samples for osmotic fragility test. Hematology, transfusion and cell therapy, 42(2), 134-138. https://doi.org/10.1016/j.htct.2019.06.001
Salvagno, Gian Luca, et al. "Stability of refrigerated whole blood samples for osmotic fragility test." Hematology, transfusion and cell therapy vol. 42,2 (2020): 134-138. doi: https://doi.org/10.1016/j.htct.2019.06.001
Salvagno GL, Demonte D, Dima F, Bovo C, Lippi G. Stability of refrigerated whole blood samples for osmotic fragility test. Hematol Transfus Cell Ther. 2020 Apr - Jun;42(2):134-138. doi: 10.1016/j.htct.2019.06.001. Epub 2019 Aug 12. PMID: 31439519; PMCID: PMC7248511.
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The analysis of different scaffolds and the benefit of fibrin glue for tendon tissue engineering at different culture times.

Journal of biological regulators and homeostatic agents

Di Giancamillo A, Deponti D, Gervaso F, Salvatore L, Scalera F, Mangiavini L, Scurati R, Sannino A, Peretti GM.
PMID: 29185298
J Biol Regul Homeost Agents. 2017 Oct-Dec,;31(4):67-73.

This study evaluated a tendon substitute model. Tenocytes were isolated from pig Achilles tendon, seeded onto scaffolds (Opocrin 2%, Typeone 3% and Symatese 2%) and studied by histology, immunofluorescence for collagen type 1 and 3 and biochemical analysis to...

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Di Giancamillo A, Deponti D, Gervaso F, et al. The analysis of different scaffolds and the benefit of fibrin glue for tendon tissue engineering at different culture times. J Biol Regul Homeost Agents. 2017;31(4):67-73
Di Giancamillo, A., Deponti, D., Gervaso, F., Salvatore, L., Scalera, F., Mangiavini, L., Scurati, R., Sannino, A., & Peretti, G. M. (2017). The analysis of different scaffolds and the benefit of fibrin glue for tendon tissue engineering at different culture times. Journal of biological regulators and homeostatic agents, 31(4), 67-73.
Di Giancamillo, A, et al. "The analysis of different scaffolds and the benefit of fibrin glue for tendon tissue engineering at different culture times." Journal of biological regulators and homeostatic agents vol. 31,4 (2017): 67-73.
Di Giancamillo A, Deponti D, Gervaso F, Salvatore L, Scalera F, Mangiavini L, Scurati R, Sannino A, Peretti GM. The analysis of different scaffolds and the benefit of fibrin glue for tendon tissue engineering at different culture times. J Biol Regul Homeost Agents. 2017 Oct-Dec,;31(4):67-73. PMID: 29185298.
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Molecular QCA embedding in microporous materials.

Physical chemistry chemical physics : PCCP

Pintus AM, Gabrieli A, Pazzona FG, Pireddu G, Demontis P.
PMID: 30931467
Phys Chem Chem Phys. 2019 Apr 21;21(15):7879-7884. doi: 10.1039/c9cp00832b. Epub 2019 Apr 01.

We propose an environment for information encoding and transmission via a nanoconfined molecular Quantum Dot Cellular Automata (QCA) wire, composed of a single row of head-to-tail interacting 2-dots molecular switches. While most of the research in the field refers...

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Pintus AM, Gabrieli A, Pazzona FG, et al. Molecular QCA embedding in microporous materials. Phys Chem Chem Phys. 2019;21(15):7879-7884doi: 10.1039/c9cp00832b.
Pintus, A. M., Gabrieli, A., Pazzona, F. G., Pireddu, G., & Demontis, P. (2019). Molecular QCA embedding in microporous materials. Physical chemistry chemical physics : PCCP, 21(15), 7879-7884. https://doi.org/10.1039/c9cp00832b
Pintus, Alberto M, et al. "Molecular QCA embedding in microporous materials." Physical chemistry chemical physics : PCCP vol. 21,15 (2019): 7879-7884. doi: https://doi.org/10.1039/c9cp00832b
Pintus AM, Gabrieli A, Pazzona FG, Pireddu G, Demontis P. Molecular QCA embedding in microporous materials. Phys Chem Chem Phys. 2019 Apr 21;21(15):7879-7884. doi: 10.1039/c9cp00832b. Epub 2019 Apr 01. PMID: 30931467.
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Showing 1 to 12 of 125 entries