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merged my edits from an old master and fixed reference probs
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paper/basic_training.bib

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@@ -174,18 +174,21 @@ @article{amber15FB
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}
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@article{mackerell2004CMAP,
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author = {Mackerell Alexander D. and Feig Michael and Brooks Charles L.},
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title = {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},
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journal = {Journal of Computational Chemistry},
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volume = {25},
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number = {11},
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pages = {1400-1415},
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keywords = {ab initio, CMAP, molecular dynamics, dihedral angles, empirical force field, molecular mechanics},
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author = {{Mackerell, Jr.}, Alexander D. and Feig, Michael and {Brooks, III}, Charles L.},
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doi = {10.1002/jcc.20065},
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journal = {J. Comput. Chem.},
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keywords = {ab initio,cmap,dihedral angles,empirical force field,molecular dynamics,molecular mechanics},
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number = {11},
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pages = {1400--1415},
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title = {{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}},
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url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.20065},
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eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.20065}
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volume = {25},
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year = {2004}
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}
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@article{perez2015,
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author = {Perez, Alberto and MacCallum, Justin L. and Brini, Emiliano and Simmerling, Carlos and Dill, Ken A.},
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doi = {10.1021/acs.jctc.5b00662},
@@ -290,7 +293,7 @@ @article{Mishra2017
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@article{Lopes2009,
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archivePrefix = {arXiv},
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arxivId = {NIHMS150003},
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author = {Lopes, Pedro E.M. and Roux, Benoit and MacKerell, Alexander D.},
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author = {Lopes, Pedro E.M. and Roux, Benoit and {Mackerell, Jr.}, Alexander D.},
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doi = {10.1007/s00214-009-0617-x},
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eprint = {NIHMS150003},
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file = {:Users/jacobmonroe/Documents/Papers{\_}Library/Best{\_}Practices/Lopes2009{\_}Polarizable{\_}models{\_}review.pdf:pdf},
@@ -370,7 +373,7 @@ @article{Grossfield:2009:AnnuRepComputChem
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pmcid = {PMC2865156}
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}
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@article{Zuckerman:2011:Annu.Rev.Biophys.,
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@article{Zuckerman:2011:AnnuRevBiophys,
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title = {Equilibrium {{Sampling}} in {{Biomolecular Simulations}}},
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volume = {40},
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doi = {10.1146/annurev-biophys-042910-155255},
@@ -409,7 +412,7 @@ @misc{Zuckerman:2015:StatisticalBiophysicsBlog
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file = {/Users/dmobley/Zotero/storage/KAQSYA4R/statisticalbiophysicsblog.org.html}
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}
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@article{Zuckerman:2017:Annu.Rev.Biophys.,
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@article{Zuckerman:2017:AnnuRevBiophys,
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title = {Weighted {{Ensemble Simulation}}: {{Review}} of {{Methodology}}, {{Applications}}, and {{Software}}},
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volume = {46},
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shorttitle = {Weighted {{Ensemble Simulation}}},
@@ -436,7 +439,7 @@ @book{Zuckerman:2010:
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file = {/Users/dmobley/Zotero/storage/5GL7B76J/9781420073782.html}
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}
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@article{Ponder:2010:J.Phys.Chem.B,
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@article{Ponder:2010:JPhysChemB,
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title = {Current {{Status}} of the {{AMOEBA Polarizable Force Field}}},
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volume = {114},
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issn = {1520-6106},
@@ -449,21 +452,21 @@ @article{Ponder:2010:J.Phys.Chem.B
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pages = {2549-2564},
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}
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@article{Lemkul:2016:Chem.Rev.,
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@article{Lemkul:2016:ChemRev,
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title = {An {{Empirical Polarizable Force Field Based}} on the {{Classical Drude Oscillator Model}}: {{Development History}} and {{Recent Applications}}},
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volume = {116},
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issn = {0009-2665},
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shorttitle = {An {{Empirical Polarizable Force Field Based}} on the {{Classical Drude Oscillator Model}}},
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doi = {10.1021/acs.chemrev.5b00505},
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number = {9},
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journal = {Chem. Rev.},
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author = {Lemkul, Justin A. and Huang, Jing and Roux, Beno\^it and MacKerell, Alexander D.},
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author = {Lemkul, Justin A. and Huang, Jing and Roux, Beno\^it and {Mackerell, Jr.}, Alexander D.},
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month = may,
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year = {2016},
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pages = {4983-5013},
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}
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@article{York:1993:J.Chem.Phys.,
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@article{York:1993:JChemPhys,
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title = {The Effect of Long-range Electrostatic Interactions in Simulations of Macromolecular Crystals: {{A}} Comparison of the {{Ewald}} and Truncated List Methods},
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volume = {99},
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issn = {0021-9606, 1089-7690},
@@ -478,7 +481,7 @@ @article{York:1993:J.Chem.Phys.
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pages = {8345-8348},
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}
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@article{Darden:1993:J.Chem.Phys.,
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@article{Darden:1993:JChemPhys,
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title = {Particle Mesh {{Ewald}}: {{An N}} Log( {{N}} ) Method for {{Ewald}} Sums in Large Systems},
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volume = {98},
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issn = {0021-9606, 1089-7690},
@@ -493,7 +496,7 @@ @article{Darden:1993:J.Chem.Phys.
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pages = {10089-10092},
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}
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@article{Sagui:1999:Annu.Rev.Biophys.Biomol.Struct.,
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@article{Sagui:1999:AnnuRevBiophysBiomolStruct,
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title = {{{MOLECULAR DYNAMICS SIMULATIONS OF BIOMOLECULES}}: {{Long}}-{{Range Electrostatic Effects}}},
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volume = {28},
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shorttitle = {{{MOLECULAR DYNAMICS SIMULATIONS OF BIOMOLECULES}}},
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pmid = {10410799}
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}
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@article{Cisneros:2014:Chem.Rev.,
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@article{Cisneros:2014:ChemRev,
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title = {Classical {{Electrostatics}} for {{Biomolecular Simulations}}},
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volume = {114},
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issn = {0009-2665, 1520-6890},
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pages = {779-814},
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}
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@article{Basconi:2013:J.Chem.TheoryComput.,
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@article{Basconi:2013:JChemTheoryComput,
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title = {Effects of {{Temperature Control Algorithms}} on {{Transport Properties}} and {{Kinetics}} in {{Molecular Dynamics Simulations}}},
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volume = {9},
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issn = {1549-9618},
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pages = {2887-2899},
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}
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@article{Shirts:2013:J.Chem.TheoryComput.,
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@article{Shirts:2013:JChemTheoryComput,
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title = {Simple {{Quantitative Tests}} to {{Validate Sampling}} from {{Thermodynamic Ensembles}}},
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volume = {9},
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issn = {1549-9618},
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year = {2018}
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}
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@article{Dupradeau:2010:Phys.Chem.Chem.Phys.,
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@article{Dupradeau:2010:PhysChemChemPhys,
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title = {The {{R}}.{{E}}.{{D}}. Tools: Advances in {{RESP}} and {{ESP}} Charge Derivation and Force Field Library Building},
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volume = {12},
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issn = {1463-9084},
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pages = {13052-13063},
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}
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@article{Chen:2014:Mol.Simul.,
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@article{Chen:2014:MolSimul,
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title = {Recent Development and Application of Constant {{pH}} Molecular Dynamics},
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volume = {40},
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issn = {0892-7022},

paper/basic_training.pdf

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