PROCACCI, PIERO: search on Z-Library

The world's largest scientific articles store. 70,000,000+ articles for free.

1

ORAC: A Molecular dynamics program to simulate complex molecular systems with realistic electrostatic interactions

Procacci, Piero, Darden, Tom A., Paci, Emanuele, Marchi, Massimo

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 233 KB

english, 1997

2

[WORLD SCIENTIFIC Proceedings of the International School of Physics - LERICI, Villa Marigola (7 – 18 July 1997)] Classical and Quantum Dynamics in Condensed Phase Simulations - Modeling the solvent effect in electronic transitions

PROCACCI, PIERO, SOUAILLE, MARC

Language:

english

File:

PDF, 1.55 MB

english

3

A transferable polarizable electrostatic force field for molecular mechanics based on the chemical potential equalization principle

Chelli, Riccardo, Procacci, Piero

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 389 KB

english, 2002

4

Efficient calculation of high-order self-energy corrections to phonon linewidths: Application to α-nitrogen

Procacci, Piero, Signorini, Giorgio Federico, Della Valle, Raffaele Guido

Journal:

Physical Review B

Year:

1993

Language:

english

File:

PDF, 404 KB

english, 1993

5

A remark on the efficiency of the double-system/single-box nonequilibrium approach in the SAMPL6 SAMPLing challenge

Procacci, Piero

Journal:

Journal of Computer-Aided Molecular Design

Year:

2020

File:

PDF, 869 KB

2020

6

Efficient Nonequilibrium Method for Binding Free Energy Calculations in Molecular Dynamics Simulations

Sandberg, Robert B., Banchelli, Martina, Guardiani, Carlo, Menichetti, Stefano, Caminati, Gabriella, Procacci, Piero

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 1.11 MB

english, 2015

7

Stacking and T-shape Competition in Aromatic−Aromatic Amino Acid Interactions

Chelli, Riccardo, Gervasio, Francesco Luigi, Procacci, Piero, Schettino, Vincenzo

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 618 KB

english, 2002

8

Equation of motion for the Green’s function in anharmonic solids

Della Valle, Raffaele Guido, Procacci, Piero

Journal:

Physical Review B

Year:

1992

Language:

english

File:

PDF, 356 KB

english, 1992

9

The nature of intermolecular interactions between aromatic amino acid residues

Francesco Luigi Gervasio, Riccardo Chelli, Piero Procacci, Vincenzo Schettino

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2002

Language:

english

File:

PDF, 202 KB

english, 2002

10

Problems in molecular dynamics of condensed phases

Vincenzo Schettino, Riccardo Chelli, Simone Marsili, Alessandro Barducci, Cristian Faralli, Marco Pagliai, Piero Procacci, Gianni Cardini

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2007

Language:

english

File:

PDF, 704 KB

english, 2007

11

Coordinates scaling and multiple time step algorithms for simulation of solvated proteins in the NPT ensemble

Marchi, Massimo, Procacci, Piero

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 424 KB

english, 1998

12

Media effects in modulating the conformational equilibrium of a model compound for tumor necrosis factor converting enzyme inhibition

Banchelli, Martina, Guardiani, Carlo, Sandberg, Robert B., Menichetti, Stefano, Procacci, Piero, Caminati, Gabriella

Journal:

Journal of Molecular Structure

Year:

2015

Language:

english

File:

PDF, 1.79 MB

english, 2015

13

Comment on “Statistical efficiency of methods for computing free energy of hydration” [J. Chem. Phys. 149, 144111 (2018)]

Procacci, Piero

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 645 KB

english, 2019

14

Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease

Macchiagodena, Marina, Pagliai, Marco, Karrenbrock, Maurice, Guarnieri, Guido, Iannone, Francesco, Procacci, Piero

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 3.36 MB

2020

15

Inter-residue and solvent-residue interactions in proteins: A statistical study on experimental structures

Riccardo Chelli, Francesco Luigi Gervasio, Piero Procacci, Vincenzo Schettino

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2004

Language:

english

File:

PDF, 1000 KB

english, 2004

16

Thermodynamics of stacking interactions in proteins

Marsili, Simone, Chelli, Riccardo, Schettino, Vincenzo, Procacci, Piero

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 2.22 MB

english, 2008

17

I. Dissociation free energies in drug-receptor systems via non equilibrium alchemical simulations: theoretical framework

Procacci, Piero

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 967 KB

english, 2016

18

PrimadORAC: a free web interface for the assignment of partial charges, chemical topology and bonded parameters in organic or drug molecules

Procacci, Piero

Journal:

Journal of Chemical Information and Modeling

Year:

2017

Language:

english

File:

PDF, 907 KB

english, 2017

19

Binding free energies of host-guest systems by nonequilibrium alchemical simulations with constrained dynamics: Illustrative calculations and numerical validation

Giovannelli, Edoardo, Cioni, Matteo, Procacci, Piero, Cardini, Gianni, Pagliai, Marco, Volkov, Victor, Chelli, Riccardo

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 1013 KB

english, 2017

20

Lipid tempering simulation of model biological membranes on parallel platforms

Cardelli, Chiara, Barducci, Alessandro, Procacci, Piero

Journal:

Biochimica et Biophysica Acta (BBA) - Biomembranes

Year:

2018

Language:

english

File:

PDF, 2.21 MB

english, 2018

21

Solvation free energies via alchemical simulations: let's get honest about sampling, once more

Procacci, Piero

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 3.09 MB

english, 2019

22

Thermodynamics of stacking interactions in proteins

Procacci, Piero

Journal:

Annual Reports Section "C" (Physical Chemistry)

Year:

2011

Language:

english

File:

PDF, 2.60 MB

english, 2011

23

A Very Fast Molecular Dynamics Method To Simulate Biomolecular Systems with Realistic Electrostatic Interactions

Procacci, Piero, Darden, Tom, Marchi, Massimo

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 314 KB

english, 1996

24

Comment on “From Subtle to Substantial: Role of Metal Ions on π−π Interactions”

Chelli, Riccardo, Procacci, Piero

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 56 KB

english, 2006

25

Comparing polarizable force fields to ab initio calculations reveals nonclassical effects in condensed phases

Chelli, Riccardo, Schettino, Vincenzo, Procacci, Piero

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 330 KB

english, 2005

26

Vibrational frequencies of C70

Piero Procacci, Gianni Cardini, Pier Remigio Salvi, Vincenzo Schettino

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 391 KB

english, 1992

27

Density Functional Calculation of Structural and Vibrational Properties of Glycerol

Chelli, Riccardo, Gervasio, Francesco L., Gellini, Cristina, Procacci, Piero, Cardini, Gianni, Schettino, Vincenzo

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 144 KB

english, 2000

28

Conformational Distribution of Gas-phase Glycerol

Chelli, Riccardo, Gervasio, Francesco L., Gellini, Cristina, Procacci, Piero, Cardini, Gianni, Schettino, Vincenzo

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 63 KB

english, 2000

29

The conformational landscape of tartrate-based inhibitors of the TACE enzyme as revealed by Hamiltonian Replica Exchange simulation

Guardiani, Carlo, Procacci, Piero

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.25 MB

english, 2013

30

Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: Implications for charge transfer

Chelli, Riccardo, Pagliai, Marco, Procacci, Piero, Cardini, Gianni, Schettino, Vincenzo

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 391 KB

english, 2005

31

Multiple Bennett acceptance ratio made easy for replica exchange simulations

Procacci, Piero

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 262 KB

english, 2013

32

Hummer and Szabo-like Potential of Mean Force Estimator for Bidirectional Nonequilibrium Pulling Experiments/Simulations

Nicolini, Paolo, Procacci, Piero, Chelli, Riccardo

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 1.45 MB

english, 2010

33

Computer simulation of solid C60 using multiple time-step algorithms

Procacci, Piero, Berne, B. J.

Journal:

The Journal of Chemical Physics

Year:

1994

Language:

english

File:

PDF, 1.07 MB

english, 1994

34

Upgraded AMBER Force Field for Zinc-Binding Residues and Ligands for Predicting Structural Properties and Binding Affinities in Zinc-Proteins

Macchiagodena, Marina, Pagliai, Marco, Andreini, Claudia, Rosato, Antonio, Procacci, Piero

Journal:

Year:

2020

File:

PDF, 1.85 MB

2020

35

Molecular dynamics and anharmonic effects in the phonon spectra of solid carbon dioxide

Gianni Cardini, Piero Procacci, Roberto Righini

Journal:

Chemical Physics

Year:

1987

Language:

english

File:

PDF, 999 KB

english, 1987

36

Is the T-Shaped Toluene Dimer a Stable Intermolecular Complex?

Gervasio, Francesco Luigi, Chelli, Riccardo, Procacci, Piero, Schettino, Vincenzo

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 73 KB

english, 2002

37

Chemical–physical analysis of a tartrate model compound for TACE inhibition

Banchelli, Martina, Guardiani, Carlo, Tenori, Eleonora, Menichetti, Stefano, Caminati, Gabriella, Procacci, Piero

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.45 MB

english, 2013

38

An ab initio force field for the cofactors of bacterial photosynthesis

Matteo Ceccarelli, Piero Procacci, Massimo Marchi

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 215 KB

english, 2003

39

Intraligand Hydrophobic Interactions Rationalize Drug Affinities for Peptidyl−Prolyl Cis−Trans Isomerase Protein

Bizzarri, Marco, Marsili, Simone, Procacci, Piero

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 3.23 MB

english, 2011

40

Comment to “Calculation of the Dipole Moment for Polypeptides Using the Generalized Born-Electronegativity Equalization Method: Results in Vacuum and Continuum-Dielectric Solvent”

Chelli, Riccardo, Procacci, Piero

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 32 KB

english, 2004

41

Generalization of the Jarzynski and Crooks nonequilibrium work theorems in molecular dynamics simulations

Chelli, Riccardo, Marsili, Simone, Barducci, Alessandro, Procacci, Piero

Journal:

Physical Review E

Year:

2007

Language:

english

File:

PDF, 86 KB

english, 2007

42

Calculation of the potential of mean force from nonequilibrium measurements via maximum likelihood estimators

Chelli, Riccardo, Marsili, Simone, Procacci, Piero

Journal:

Physical Review E

Year:

2008

Language:

english

File:

PDF, 177 KB

english, 2008

43

Unbiased free energy estimates in fast nonequilibrium transformations using Gaussian mixtures

Procacci, Piero

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.83 MB

english, 2015

44

Interaction between Aromatic Residues. Molecular Dynamics and ab Initio Exploration of the Potential Energy Surface of the Tryptophan−Histidine Pair

Gervasio, Francesco Luigi, Procacci, Piero, Cardini, Gianni, Guarna, Antonio, Giolitti, Alessandro, Schettino, Vincenzo

Journal:

Journal of Physical Chemistry B

Year:

2000

Language:

english

File:

PDF, 96 KB

english, 2000

45

Conformational Landscape of N-Glycosylated Peptides Detecting Autoantibodies in Multiple Sclerosis, Revealed by Hamiltonian Replica Exchange

Guardiani, Carlo, Signorini, Giorgio F., Livi, Roberto, Papini, Anna Maria, Procacci, Piero

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 2.17 MB

english, 2012

46

Self-healing Umbrella Sampling: A Non-equilibrium Approach for Quantitative Free Energy Calculations

Marsili, Simone, Barducci, Alessandro, Chelli, Riccardo, Procacci, Piero, Schettino, Vincenzo

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 158 KB

english, 2006

47

Fast Switching Alchemical Transformations in Molecular Dynamics Simulations

Procacci, Piero, Cardelli, Chiara

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 1.77 MB

english, 2014

48

Numerical verification of the generalized Crooks nonequilibrium work theorem for non-Hamiltonian molecular dynamics simulations

Chelli, Riccardo, Marsili, Simone, Barducci, Alessandro, Procacci, Piero

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 182 KB

english, 2007

49

The Precise Chemical–Physical Nature of the Pharmacore in FK506 Binding Protein Inhibition: ElteX, a New Class of Nanomolar FKBP12 Ligands

Martina, Maria Raffaella, Tenori, Eleonora, Bizzarri, Marco, Menichetti, Stefano, Caminati, Gabriella, Procacci, Piero

Journal:

Journal of Medicinal Chemistry

Year:

2013

Language:

english

File:

PDF, 480 KB

english, 2013

50

Metadynamics Simulation of Prion Protein: β-Structure Stability and the Early Stages of Misfolding

Barducci, Alessandro, Chelli, Riccardo, Procacci, Piero, Schettino, Vincenzo, Gervasio, Francesco L., Parrinello, Michele

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 146 KB

english, 2006

To build up a library is to create a life. It’s never just a random collection of books.

— Carlos María Domínguez

Official channel

Z-Library Desktop Launcher

Z-Library Since 2009 support@1delivery.pm

EnglishРусскийEspañolItalianoελληνικάاللغة العربيةBahasa IndonesiaBahasa Malaysiaहिन्दीDeutschFrançaisPortuguêsУкраїнськаPolski中文繁體中文日本語Tiếng ViệtAzərbaycan DiliՀայոց լեզուภาษาไทยTürk Diliქართველიবাংলাپښتوతెలుగుاردو한국어SrpskiБългарски