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Table representation of search results timeline featuring number of search results per year.

Year Number of Results
1991 2
1992 1
1993 3
1995 3
1996 1
1997 1
1998 1
1999 3
2000 2
2002 5
2003 3
2004 3
2005 3
2006 4
2007 8
2008 8
2009 5
2010 13
2011 7
2012 3
2013 6
2014 7
2015 7
2016 13
2017 16
2018 12
2019 13
2020 12
2021 15
2022 10
2023 19
2024 14
2025 17

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218 results

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Page 1
Computational Design of Synthetic Enzymes.
Vaissier Welborn V, Head-Gordon T. Vaissier Welborn V, et al. Among authors: head gordon t. Chem Rev. 2019 Jun 12;119(11):6613-6630. doi: 10.1021/acs.chemrev.8b00399. Epub 2018 Oct 2. Chem Rev. 2019. PMID: 30277066 Free article. Review.
The need to implement FAIR principles in biomolecular simulations.
Amaro RE, Åqvist J, Bahar I, Battistini F, Bellaiche A, Beltran D, Biggin PC, Bonomi M, Bowman GR, Bryce RA, Bussi G, Carloni P, Case DA, Cavalli A, Chang CA, Cheatham TE 3rd, Cheung MS, Chipot C, Chong LT, Choudhary P, Cisneros GA, Clementi C, Collepardo-Guevara R, Coveney P, Covino R, Crawford TD, Dal Peraro M, de Groot BL, Delemotte L, De Vivo M, Essex JW, Fraternali F, Gao J, Gelpí JL, Gervasio FL, González-Nilo FD, Grubmüller H, Guenza MG, Guzman HV, Harris S, Head-Gordon T, Hernandez R, Hospital A, Huang N, Huang X, Hummer G, Iglesias-Fernández J, Jensen JH, Jha S, Jiao W, Jorgensen WL, Kamerlin SCL, Khalid S, Laughton C, Levitt M, Limongelli V, Lindahl E, Lindorff-Larsen K, Loverde S, Lundborg M, Luo YL, Luque FJ, Lynch CI, MacKerell AD Jr, Magistrato A, Marrink SJ, Martin H, McCammon JA, Merz K, Moliner V, Mulholland AJ, Murad S, Naganathan AN, Nangia S, Noe F, Noy A, Oláh J, O'Mara ML, Ondrechen MJ, Onuchic JN, Onufriev A, Osuna S, Palermo G, Panchenko AR, Pantano S, Parish C, Parrinello M, Perez A, Perez-Acle T, Perilla JR, Pettitt BM, Pietropaolo A, Piquemal JP, Poma AB, Praprotnik M, Ramos MJ, Ren P, Reuter N, Roitberg A, Rosta E, Rovira C, Roux B, Rothlisberger… See abstract for full author list ➔ Amaro RE, et al. Among authors: head gordon t. Nat Methods. 2025 Apr;22(4):641-645. doi: 10.1038/s41592-025-02635-0. Nat Methods. 2025. PMID: 40175561 No abstract available.
Introduction: Electric Fields in Chemistry and Biology.
Boxer SG, Head-Gordon T. Boxer SG, et al. Among authors: head gordon t. Chem Rev. 2025 Aug 13;125(15):6871-6873. doi: 10.1021/acs.chemrev.5c00507. Chem Rev. 2025. PMID: 40799038 No abstract available.
New developments in force fields for biomolecular simulations.
Nerenberg PS, Head-Gordon T. Nerenberg PS, et al. Among authors: head gordon t. Curr Opin Struct Biol. 2018 Apr;49:129-138. doi: 10.1016/j.sbi.2018.02.002. Epub 2018 Feb 22. Curr Opin Struct Biol. 2018. PMID: 29477047 Free article. Review.
Molecular Properties and Chemical Transformations Near Interfaces.
Ahmed M, Blum M, Crumlin EJ, Geissler PL, Head-Gordon T, Limmer DT, Mandadapu KK, Saykally RJ, Wilson KR. Ahmed M, et al. Among authors: head gordon t. J Phys Chem B. 2021 Aug 19;125(32):9037-9051. doi: 10.1021/acs.jpcb.1c03756. Epub 2021 Aug 7. J Phys Chem B. 2021. PMID: 34365795 Free article.
A benchmark dataset for Hydrogen Combustion.
Guan X, Das A, Stein CJ, Heidar-Zadeh F, Bertels L, Liu M, Haghighatlari M, Li J, Zhang O, Hao H, Leven I, Head-Gordon M, Head-Gordon T. Guan X, et al. Among authors: head gordon t. Sci Data. 2022 May 17;9(1):215. doi: 10.1038/s41597-022-01330-5. Sci Data. 2022. PMID: 35581204 Free PMC article.
Advanced Potential Energy Surfaces for Molecular Simulation.
Albaugh A, Boateng HA, Bradshaw RT, Demerdash ON, Dziedzic J, Mao Y, Margul DT, Swails J, Zeng Q, Case DA, Eastman P, Wang LP, Essex JW, Head-Gordon M, Pande VS, Ponder JW, Shao Y, Skylaris CK, Todorov IT, Tuckerman ME, Head-Gordon T. Albaugh A, et al. Among authors: head gordon t. J Phys Chem B. 2016 Sep 22;120(37):9811-32. doi: 10.1021/acs.jpcb.6b06414. J Phys Chem B. 2016. PMID: 27513316 Free PMC article. Review.
Protein Dynamics to Define and Refine Disordered Protein Ensembles.
Naullage PM, Haghighatlari M, Namini A, Teixeira JMC, Li J, Zhang O, Gradinaru CC, Forman-Kay JD, Head-Gordon T. Naullage PM, et al. Among authors: head gordon t. J Phys Chem B. 2022 Mar 10;126(9):1885-1894. doi: 10.1021/acs.jpcb.1c10925. Epub 2022 Feb 25. J Phys Chem B. 2022. PMID: 35213160 Free PMC article.
Advanced potential energy surfaces for condensed phase simulation.
Demerdash O, Yap EH, Head-Gordon T. Demerdash O, et al. Among authors: head gordon t. Annu Rev Phys Chem. 2014;65:149-74. doi: 10.1146/annurev-physchem-040412-110040. Epub 2013 Dec 9. Annu Rev Phys Chem. 2014. PMID: 24328448 Free article. Review.
218 results