Most-cited papers on Molecular Dynamics Simulations

Ranked by citation count via OpenAlex. Citations update on a rolling basis; list regenerates every 24h.

1. <i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

   1994 · Physical review. B, Condensed matter · Kresse, Georg, Häfner, J.

   22,426 cited

2. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

   1992 · Journal of the American Chemical Society · Rappé, Anthony K., Casewit, C. J., Colwell, K. S. et al.

   10,303 cited

3. A molecular dynamics method for simulations in the canonical ensemble

   1984 · Molecular Physics · Nosé, Shūichi

   10,012 cited

4. P<scp>ACKMOL</scp>: A package for building initial configurations for molecular dynamics simulations

   2009 · Journal of Computational Chemistry · Martı́nez, Leandro, Andrade, Ricardo, Birgin, Ernesto G. et al.

   9,221 cited

5. Molecular Gas Dynamics And The Direct Simulation Of Gas Flows

   1994 · Bird, G. A.

   7,223 cited

6. Molecular dynamics simulations at constant pressure and/or temperature

   1980 · The Journal of Chemical Physics · Andersen, Hans Christian

   5,685 cited

7. Constant pressure molecular dynamics simulation: The Langevin piston method

   1995 · The Journal of Chemical Physics · Feller, Scott E., Zhang, Yuhong, Pastor, Richard W. et al.

   4,506 cited

8. MDAnalysis: A toolkit for the analysis of molecular dynamics simulations

   2011 · Journal of Computational Chemistry · Michaud‐Agrawal, Naveen, Denning, Elizabeth J., Woolf, Thomas B. et al.

   4,428 cited

9. The Art of Molecular Dynamics Simulation

   2004 · Cambridge University Press eBooks · Rapaport, D. C.

   4,037 cited

10. Dynamics of entangled linear polymer melts:  A molecular-dynamics simulation

    1990 · The Journal of Chemical Physics · Kremer, Kurt, Grest, Gary S.

    3,996 cited

11. Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald

    2013 · Journal of Chemical Theory and Computation · Salomón–Ferrer, Romelia, Götz, Andreas W., Poole, Duncan et al.

    3,512 cited

12. Charge equilibration for molecular dynamics simulations

    1991 · The Journal of Physical Chemistry · Rappé, Anthony K., Goddard, William A.

    3,403 cited

13. Extending the treatment of backbone energetics in protein force fields: Limitations of gas‐phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations

    2004 · Journal of Computational Chemistry · MacKerell, Alexander D., Feig, Michael, Brooks, Charles L.

    3,373 cited

14. Molecular dynamics simulations of biomolecules

    2002 · Nature Structural Biology · Karplus, Martin, McCammon, J. Andrew

    3,261 cited

15. Molecular Dynamics Simulation for All

    2018 · Neuron · Hollingsworth, Scott A., Dror, Ron O.

    2,935 cited

16. Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

    2010 · Journal of Chemical Information and Modeling · Hou, Tingjun, Wang, Junmei, Li, Youyong et al.

    2,709 cited

17. ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

    2008 · The Journal of Physical Chemistry A · Chenoweth, Kimberly, Duin, Adri C. T. van, Goddard, William A.

    2,610 cited

18. Molecular dynamics---Scalable algorithms for molecular dynamics simulations on commodity clusters

    2006 · Bowers, K. J., Sacerdoti, Federico D., Salmon, John K. et al.

    2,502 cited

19. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations

    1990 · Journal of Computational Chemistry · Field, Martin J., Bash, Paul A., Karplus, Martin

    2,465 cited

20. DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package

    1996 · Journal of Molecular Graphics · Smith, William R., Forester, Timothy R.

    2,222 cited

21. MDAnalysis: A Python Package for the Rapid Analysis of Molecular Dynamics Simulations

    2016 · Proceedings of the Python in Science Conferences · Gowers, Richard, Linke, Max, Barnoud, Jonathan et al.

    2,069 cited

22. Molecular dynamics simulation for polymers in the presence of a heat bath

    1986 · Physical review. A, General physics · Grest, Gary S., Kremer, Kurt

    1,887 cited

23. Molecular dynamics simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature

    1997 · Biophysical Journal · Berger, Oliver, Edholm, Olle, Jähnig, Fritz

    1,864 cited

24. Improved simulation of liquid water by molecular dynamics

    1974 · The Journal of Chemical Physics · Stillinger, Frank H., Rahman, Aneesur

    1,678 cited

25. Scalable Algorithms for Molecular Dynamics Simulations on Commodity Clusters

    2006 · Bowers, K. J., Chow, David E., Xu, Huafeng et al.

    1,672 cited

26. Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules

    2004 · The Journal of Chemical Physics · Hamelberg, Donald, Mongan, John, McCammon, J. Andrew

    1,547 cited

27. Computer Simulation of Molecular Dynamics: Methodology, Applications, and Perspectives in Chemistry

    1990 · Angewandte Chemie International Edition in English · Gunsteren, Wilfred F. van, Berendsen, Herman J. C.

    1,542 cited

28. General purpose molecular dynamics simulations fully implemented on graphics processing units

    2008 · Journal of Computational Physics · Anderson, Joshua A., Lorenz, Christian D., Travesset, Alex

    1,505 cited

29. <i>Ab initio</i>multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems

    1989 · Physical review. B, Condensed matter · Sankey, Otto F., Niklewski, David J.

    1,503 cited