Riccardi, Demian: search on Z-Library

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1

Interactions of the Osmolyte Glycine Betaine with Molecular Surfaces in Water: Thermodynamics, Structural Interpretation, and Prediction of m -Values

Capp, Michael W., Pegram, Laurel M., Saecker, Ruth M., Kratz, Megan, Riccardi, Demian, Wendorff, Timothy, Cannon, Jonathan G., Record, M. Thomas

Journal:

Year:

2009

Language:

english

File:

PDF, 1.21 MB

english, 2009

2

“Proton Holes” in Long-Range Proton Transfer Reactions in Solution and Enzymes: A Theoretical Analysis

Riccardi, Demian, König, Peter, Prat-Resina, Xavier, Yu, Haibo, Elstner, Marcus, Frauenheim, Thomas, Cui, Qiang

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 443 KB

english, 2006

3

Proton transfer function of carbonic anhydrase: Insights from QM/MM simulations

Demian Riccardi, Shuo Yang, Qiang Cui

Journal:

Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics

Year:

2010

Language:

english

File:

PDF, 1.28 MB

english, 2010

4

Why Mercury Prefers Soft Ligands

Riccardi, Demian, Guo, Hao-Bo, Parks, Jerry M., Gu, Baohua, Summers, Anne O., Miller, Susan M., Liang, Liyuan, Smith, Jeremy C.

Journal:

The Journal of Physical Chemistry Letters

Year:

2013

Language:

english

File:

PDF, 275 KB

english, 2013

5

Proton Transfer in Carbonic Anhydrase Is Controlled by Electrostatics Rather than the Orientation of the Acceptor †

Riccardi, Demian, König, Peter, Guo, Hua, Cui, Qiang

Journal:

Year:

2008

Language:

english

File:

PDF, 743 KB

english, 2008

6

HackaMol: An Object-Oriented Modern Perl Library for Molecular Hacking on Multiple Scales

Riccardi, Demian, Parks, Jerry M., Johs, Alexander, Smith, Jeremy C.

Journal:

Journal of Chemical Information and Modeling

Year:

2015

Language:

english

File:

PDF, 598 KB

english, 2015

7

Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations

Riccardi, Demian, Guo, Hao-Bo, Parks, Jerry M., Gu, Baohua, Liang, Liyuan, Smith, Jeremy C.

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 1.42 MB

english, 2013

8

Importance of van der Waals Interactions in QM/MM Simulations

Riccardi, Demian, Li, Guohui, Cui, Qiang

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 265 KB

english, 2004

9

Evaluating Elastic Network Models of Crystalline Biological Molecules with Temperature Factors, Correlated Motions, and Diffuse X-Ray Scattering

Riccardi, Demian, Cui, Qiang, Phillips, George N.

Journal:

Biophysical Journal

Year:

2010

Language:

english

File:

PDF, 699 KB

english, 2010

10

Development of Effective Quantum Mechanical/Molecular Mechanical (QM/MM) Methods for Complex Biological Processes

Riccardi, Demian, Schaefer, Patricia, Yang,, Yu, Haibo, Ghosh, Nilanjan, Prat-Resina, Xavier, König, Peter, Li, Guohui, Xu, Dingguo, Guo, Hua, Elstner, Marcus, Cui, Qiang

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 574 KB

english, 2006

11

X-ray Structure of a Hg 2+ Complex of Mercuric Reductase (MerA) and Quantum Mechanical/Molecular Mechanical Study of Hg 2+ Transfer between the C-Terminal and Buried Catalytic Site Cysteine Pairs

Lian, Peng, Guo, Hao-Bo, Riccardi, Demian, Dong, Aiping, Parks, Jerry M., Xu, Qin, Pai, Emil F., Miller, Susan M., Wei, Dong-Qing, Smith, Jeremy C., Guo, Hong

Journal:

Year:

2014

Language:

english

File:

PDF, 6.31 MB

english, 2014

12

Environmental Mercury Chemistry – In Silico

Asaduzzaman, Abu, Riccardi, Demian, Afaneh, Akef T., Cooper, Sarah J., Smith, Jeremy C., Wang, Feiyue, Parks, Jerry M., Schreckenbach, Georg

Journal:

Accounts of Chemical Research

Year:

2019

Language:

english

File:

PDF, 3.11 MB

english, 2019

13

pKa Analysis for the Zinc-Bound Water in Human Carbonic Anhydrase II: Benchmark for “Multiscale” QM/MM Simulations and Mechanistic Implications†

Riccardi, Demian, Cui, Qiang

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 388 KB

english, 2007

14

Toward molecular models of proton pumping: Challenges, methods and relevant applications

Demian Riccardi, Xiao Zhu, Puja Goyal, Shuo Yang, GuanHua Hou, Qiang Cui

Journal:

Science China Chemistry

Year:

2012

Language:

english

File:

PDF, 1.13 MB

english, 2012

15

p K a Calculations in Solution and Proteins with QM/MM Free Energy Perturbation Simulations: A Quantitative Test of QM/MM Protocols

Riccardi, Demian, Schaefer, Patricia, Cui, Qiang

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 1.19 MB

english, 2005

16

Reliable treatment of electrostatics in combined QM/MM simulation of macromolecules

Schaefer, Patricia, Riccardi, Demian, Cui, Qiang

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 1.17 MB

english, 2005

17

Mercury Methylation by HgcA: Theory Supports Carbanion Transfer to Hg(II)

Zhou, Jing, Riccardi, Demian, Beste, Ariana, Smith, Jeremy C., Parks, Jerry M.

Journal:

Inorganic Chemistry

Year:

2014

Language:

english

File:

PDF, 516 KB

english, 2014

18

Benchmark calculations of proton affinities and gas-phase basicities of molecules important in the study of biological phosphoryl transfer

Range, Kevin, Riccardi, Demian, Cui, Qiang, Elstner, Marcus, York, Darrin M.

Journal:

Physical Chemistry Chemical Physics

Year:

2005

Language:

english

File:

PDF, 616 KB

english, 2005

19

Application of Elastic Network Models to Proteins in the Crystalline State

Riccardi, Demian, Cui, Qiang, Phillips, George N.

Journal:

Biophysical Journal

Year:

2009

Language:

english

File:

PDF, 1.15 MB

english, 2009

20

Quasi-Chemical Theory and the Standard Free Energy of H + (aq)

Grabowski, Paul, Riccardi, Demian, Gomez, Maria A., Asthagiri, D., Pratt, Lawrence R.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 56 KB

english, 2002

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