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paper/basic_training.tex

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@@ -1213,13 +1213,13 @@ \section{Should you run MD?}
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You could invest a huge amount of effort running a MD simulations and find that these do nothing whatsoever to address your questions.
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Ideally, you should have some information before beginning that the relevant timescales for your system might be accessible given the amount of MD you can afford to run, or you could plan a set of exploratory MD simulations to assess feasibility.
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But don't simply plunge in and attempt to run simulations until you find the answers to your questions, as the required timescales could end up being orders of magnitude longer than what you can afford to spend.
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But do not simply plunge in and attempt to run simulations until you find the answers to your questions, as the required timescales could end up being orders of magnitude longer than what you can afford to spend.
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Time is only one consideration out of many; disk storage and computer time availability can also prove limiting factors, and opportunity cost, as well, is not to be overlooked.
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Ultimately, we ought to be assessing whether MD is the best tool for the job.
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For our problem of interest, will it really be faster to answer your questions using an MD simulation, or are there experiments which could be done which would answer the question more quickly?
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Maslow famously wrote, ``I suppose it is tempting, if the only tool you have is a hammer, to treat everything as if it were a nail.''
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We don't want to end up in a position where we are running MD simulations not because they are the best tool for the job, but because they are the only tool available to us.
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We do not want to end up in a position where we are running MD simulations not because they are the best tool for the job, but because they are the only tool available to us.
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If an experiment could answer our key questions with far less cost and time, and the questions are indeed compelling, perhaps our time might be better spent finding a suitable experimental collaborator rather than running a set of simulations.
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To give a concrete example, one could imagine using molecular dynamics simulations to screen a library of commercially available compounds for binding to a potential protein target, but if the compounds are commercially available at an inexpensive rate and a suitable assay is available, it might be far faster and cheaper to simply screen the compounds.
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@@ -1245,7 +1245,8 @@ \section{Use your MD simulations and interpret the results with care and caution
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\section{Conclusions}
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Molecular simulations are particularly exciting, because they provide a detailed view into the structure and function of systems at a molecular or atomistic level, and allow us to precisely compute thermodynamic and statistical properties and connect these to the underlying motions, structure, and function.
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Molecular simulations are particularly exciting, because they provide a detailed view into the structure and function of systems at a molecular or atomistic level.
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Additionally, they allow us to precisely compute thermodynamic and statistical properties and connect these to underlying motions, structure, and function.
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Thus MD has played a significant role in our field in suggesting new experiments, generating ideas, and helping to provide mechanistic understanding.
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Advances in hardware, software, methods and force fields also make MD-based calculations particularly appealing for predictive molecular design, where simulations could be used to help guide experiments to develop materials or molecules with desired properties.
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