Case DA - Search Results

1

CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field.

Lee J, Cheng X, Swails JM, Yeom MS, Eastman PK, Lemkul JA, Wei S, Buckner J, Jeong JC, Qi Y, Jo S, Pande VS, Case DA, Brooks CL 3rd, MacKerell AD Jr, Klauda JB, Im W. Lee J, et al. Among authors: case da. J Chem Theory Comput. 2016 Jan 12;12(1):405-13. doi: 10.1021/acs.jctc.5b00935. Epub 2015 Dec 3. J Chem Theory Comput. 2016. PMID: 26631602 Free PMC article.

2

Performance comparison of generalized born and Poisson methods in the calculation of electrostatic solvation energies for protein structures.

Feig M, Onufriev A, Lee MS, Im W, Case DA, Brooks CL 3rd. Feig M, et al. Among authors: case da. J Comput Chem. 2004 Jan 30;25(2):265-84. doi: 10.1002/jcc.10378. J Comput Chem. 2004. PMID: 14648625

3

Multi-Level Ewald: A hybrid multigrid / Fast Fourier Transform approach to the electrostatic particle-mesh problem.

Cerutti DS, Case DA. Cerutti DS, et al. Among authors: case da. J Chem Theory Comput. 2010;6(2):443-58. doi: 10.1021/ct900522g. J Chem Theory Comput. 2010. PMID: 22039358 Free PMC article.

4

Evaluation of DNA Force Fields in Implicit Solvation.

Gaillard T, Case DA. Gaillard T, et al. Among authors: case da. J Chem Theory Comput. 2011 Oct 11;7(10):3181-3198. doi: 10.1021/ct200384r. J Chem Theory Comput. 2011. PMID: 22043178 Free PMC article.

5

Revised AMBER parameters for bioorganic phosphates.

Steinbrecher T, Latzer J, Case DA. Steinbrecher T, et al. Among authors: case da. J Chem Theory Comput. 2012 Nov 13;8(11):4405-4412. doi: 10.1021/ct300613v. Epub 2012 Sep 12. J Chem Theory Comput. 2012. PMID: 23264757 Free PMC article.

6

Simple electrolyte solutions: comparison of DRISM and molecular dynamics results for alkali halide solutions.

Joung IS, Luchko T, Case DA. Joung IS, et al. Among authors: case da. J Chem Phys. 2013 Jan 28;138(4):044103. doi: 10.1063/1.4775743. J Chem Phys. 2013. PMID: 23387564 Free PMC article.

7

Peptide crystal simulations reveal hidden dynamics.

Janowski PA, Cerutti DS, Holton J, Case DA. Janowski PA, et al. Among authors: case da. J Am Chem Soc. 2013 May 29;135(21):7938-48. doi: 10.1021/ja401382y. Epub 2013 May 16. J Am Chem Soc. 2013. PMID: 23631449 Free PMC article.

8

ff14ipq: A Self-Consistent Force Field for Condensed-Phase Simulations of Proteins.

Cerutti DS, Swope WC, Rice JE, Case DA. Cerutti DS, et al. Among authors: case da. J Chem Theory Comput. 2014 Oct 14;10(10):4515-4534. doi: 10.1021/ct500643c. Epub 2014 Sep 18. J Chem Theory Comput. 2014. PMID: 25328495 Free PMC article.

9

AFNMR: automated fragmentation quantum mechanical calculation of NMR chemical shifts for biomolecules.

Swails J, Zhu T, He X, Case DA. Swails J, et al. Among authors: case da. J Biomol NMR. 2015 Oct;63(2):125-39. doi: 10.1007/s10858-015-9970-3. Epub 2015 Aug 2. J Biomol NMR. 2015. PMID: 26232926 Free PMC article.

10

Further along the Road Less Traveled: AMBER ff15ipq, an Original Protein Force Field Built on a Self-Consistent Physical Model.

Debiec KT, Cerutti DS, Baker LR, Gronenborn AM, Case DA, Chong LT. Debiec KT, et al. Among authors: case da. J Chem Theory Comput. 2016 Aug 9;12(8):3926-47. doi: 10.1021/acs.jctc.6b00567. Epub 2016 Jul 22. J Chem Theory Comput. 2016. PMID: 27399642 Free PMC article.

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