Fast Atomic Charge Calculation for Implementation into a Polarizable Force Field and Application to an Ion Channel Protein

<div>Correlation of BPT/NPA parameters using different compact basis sets. (a) Correlation of <svg height="11.927pt" id="M55" style="vertical-align:-3.291101pt" version="1.1" viewbox="-0.0498162 -8.6359 13.4377 11.927" width="13.4377pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M686 28C612 35 607 44 591 112C563 234 541 360 519 489L489 666L457 658L147 121C100 40 89 36 24 28L17 0H240L250 28C168 34 159 41 190 101L262 237H482C495 180 503 137 510 91C517 47 514 35 441 28L433 0H677L686 28ZM475 280H285L429 541H431L475 280Z" id="g113-66"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="703" vert-adv-y="703"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,10.244,3.132)"><path d="M250 606C250 634 233 656 203 656C168 656 146 618 146 593C146 564 169 545 192 545C227 545 250 573 250 606ZM227 95L212 119C187 98 152 71 135 71C129 71 128 78 134 102L207 373C219 418 217 451 194 451C165 451 92 411 30 351L44 326C77 353 106 371 114 371C124 371 121 357 117 341L55 97C32 5 46 -12 70 -12C108 -12 191 51 227 95Z" id="g50-106"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="280" vert-adv-y="280"></glyph.data></g></svg>/3-21G and <svg height="11.927pt" id="M56" style="vertical-align:-3.291101pt" version="1.1" viewbox="-0.0498162 -8.6359 13.4377 11.927" width="13.4377pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M686 28C612 35 607 44 591 112C563 234 541 360 519 489L489 666L457 658L147 121C100 40 89 36 24 28L17 0H240L250 28C168 34 159 41 190 101L262 237H482C495 180 503 137 510 91C517 47 514 35 441 28L433 0H677L686 28ZM475 280H285L429 541H431L475 280Z" id="g113-66"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="703" vert-adv-y="703"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,10.244,3.132)"><path d="M250 606C250 634 233 656 203 656C168 656 146 618 146 593C146 564 169 545 192 545C227 545 250 573 250 606ZM227 95L212 119C187 98 152 71 135 71C129 71 128 78 134 102L207 373C219 418 217 451 194 451C165 451 92 411 30 351L44 326C77 353 106 371 114 371C124 371 121 357 117 341L55 97C32 5 46 -12 70 -12C108 -12 191 51 227 95Z" id="g50-106"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="280" vert-adv-y="280"></glyph.data></g></svg>/6-31G(d,p) with <svg height="8.8423pt" id="M57" style="vertical-align:-0.2064009pt" version="1.1" viewbox="-0.0498162 -8.6359 57.4965 8.8423" width="57.4965pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M610 18C585 26 567 34 540 68C517 97 499 128 476 171C452 215 425 276 413 304C496 332 570 394 570 494C570 555 545 595 509 619S419 650 364 650H139L133 622C216 615 219 612 203 527L129 132C112 40 105 36 23 28L17 0H279L285 28C199 34 194 40 211 132L239 284H284C320 284 334 275 351 236C374 182 394 140 420 93C459 23 495 -1 592 -8H600L610 18ZM480 485C480 424 449 372 403 342C374 323 338 316 293 316H245L291 562C296 589 301 601 311 608S337 618 358 618C432 618 480 575 480 485Z" id="g113-83"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="627" vert-adv-y="627"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,11.783,0)"><path d="M535 323V373H52V323H535ZM535 138V188H52V138H535Z" id="g117-34"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="587" vert-adv-y="587"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,23.046,0)"><path d="M241 635C89 635 35 457 35 312C35 153 89 -12 240 -12C390 -12 443 166 443 312C443 466 390 635 241 635ZM238 602C329 602 354 454 354 312C354 172 330 22 240 22C152 22 124 173 124 313S148 602 238 602Z" id="g113-49"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="480" vert-adv-y="480"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,29.286,0)"><path d="M113 -12C146 -12 170 11 170 46C170 78 146 103 114 103S58 78 58 46C58 11 82 -12 113 -12Z" id="g113-47"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="228" vert-adv-y="228"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,32.25,0)"><path d="M244 635C114 635 38 519 38 422C38 317 111 240 217 240C236 240 255 244 277 256L345 292C311 140 203 39 59 15L64 -15C89 -15 150 -5 204 17C339 72 440 202 440 386C440 521 368 635 244 635ZM228 602C326 602 352 479 352 390C352 370 351 347 348 324C327 308 293 296 258 296C174 296 124 369 124 458C124 517 152 602 228 602Z" id="g113-58"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="480" vert-adv-y="480"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,38.491,0)"><path d="M244 635C114 635 38 519 38 422C38 317 111 240 217 240C236 240 255 244 277 256L345 292C311 140 203 39 59 15L64 -15C89 -15 150 -5 204 17C339 72 440 202 440 386C440 521 368 635 244 635ZM228 602C326 602 352 479 352 390C352 370 351 347 348 324C327 308 293 296 258 296C174 296 124 369 124 458C124 517 152 602 228 602Z" id="g113-58"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="480" vert-adv-y="480"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,44.732,0)"><path d="M137 343C167 482 260 545 321 574C357 591 397 603 429 609L423 641C382 634 335 622 295 608C189 570 37 457 37 238C37 84 125 -12 242 -12C362 -12 447 89 447 209C447 311 374 393 267 393C247 393 226 386 204 376L137 343ZM227 337C318 337 361 256 361 173C361 105 336 22 258 22C176 22 126 120 126 240C126 266 127 291 132 310C155 323 189 337 227 337Z" id="g113-55"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="480" vert-adv-y="480"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,50.973,0)"><path d="M244 635C114 635 38 519 38 422C38 317 111 240 217 240C236 240 255 244 277 256L345 292C311 140 203 39 59 15L64 -15C89 -15 150 -5 204 17C339 72 440 202 440 386C440 521 368 635 244 635ZM228 602C326 602 352 479 352 390C352 370 351 347 348 324C327 308 293 296 258 296C174 296 124 369 124 458C124 517 152 602 228 602Z" id="g113-58"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="480" vert-adv-y="480"></glyph.data></g></svg> and SD = 0.26 e/H. (b) Correlation of <svg height="9.39034pt" id="M58" style="vertical-align:-3.42943pt" version="1.1" viewbox="-0.0498162 -5.96091 9.49699 9.39034" width="9.49699pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M474 429L457 433C435 440 389 448 367 448C348 448 323 446 309 443C266 434 195 406 148 366C78 307 23 210 23 101C23 35 55 -12 92 -12C118 -12 146 1 196 35C247 70 311 130 346 173H348L281 -148C268 -211 256 -221 208 -229L191 -232L187 -257L433 -245L437 -219L411 -216C357 -210 350 -205 362 -140L427 207C447 315 461 381 474 429ZM387 387C379 337 363 262 355 236C318 180 201 57 142 57C126 57 112 81 112 128C112 205 150 321 220 376C244 395 280 403 312 403C345 403 370 396 387 387Z" id="g113-114"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="491" vert-adv-y="491"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,6.318,3.132)"><path d="M250 606C250 634 233 656 203 656C168 656 146 618 146 593C146 564 169 545 192 545C227 545 250 573 250 606ZM227 95L212 119C187 98 152 71 135 71C129 71 128 78 134 102L207 373C219 418 217 451 194 451C165 451 92 411 30 351L44 326C77 353 106 371 114 371C124 371 121 357 117 341L55 97C32 5 46 -12 70 -12C108 -12 191 51 227 95Z" id="g50-106"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="280" vert-adv-y="280"></glyph.data></g></svg>/3-21G and <svg height="9.39034pt" id="M59" style="vertical-align:-3.42943pt" version="1.1" viewbox="-0.0498162 -5.96091 9.49699 9.39034" width="9.49699pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M474 429L457 433C435 440 389 448 367 448C348 448 323 446 309 443C266 434 195 406 148 366C78 307 23 210 23 101C23 35 55 -12 92 -12C118 -12 146 1 196 35C247 70 311 130 346 173H348L281 -148C268 -211 256 -221 208 -229L191 -232L187 -257L433 -245L437 -219L411 -216C357 -210 350 -205 362 -140L427 207C447 315 461 381 474 429ZM387 387C379 337 363 262 355 236C318 180 201 57 142 57C126 57 112 81 112 128C112 205 150 321 220 376C244 395 280 403 312 403C345 403 370 396 387 387Z" id="g113-114"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="491" vert-adv-y="491"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,6.318,3.132)"><path d="M250 606C250 634 233 656 203 656C168 656 146 618 146 593C146 564 169 545 192 545C227 545 250 573 250 606ZM227 95L212 119C187 98 152 71 135 71C129 71 128 78 134 102L207 373C219 418 217 451 194 451C165 451 92 411 30 351L44 326C77 353 106 371 114 371C124 371 121 357 117 341L55 97C32 5 46 -12 70 -12C108 -12 191 51 227 95Z" id="g50-106"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="280" vert-adv-y="280"></glyph.data></g></svg>/6-31G(d,p) with <svg height="8.8423pt" id="M60" style="vertical-align:-0.2064009pt" version="1.1" viewbox="-0.0498162 -8.6359 57.4966 8.8423" width="57.4966pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M610 18C585 26 567 34 540 68C517 97 499 128 476 171C452 215 425 276 413 304C496 332 570 394 570 494C570 555 545 595 509 619S419 650 364 650H139L133 622C216 615 219 612 203 527L129 132C112 40 105 36 23 28L17 0H279L285 28C199 34 194 40 211 132L239 284H284C320 284 334 275 351 236C374 182 394 140 420 93C459 23 495 -1 592 -8H600L610 18ZM480 485C480 424 449 372 403 342C374 323 338 316 293 316H245L291 562C296 589 301 601 311 608S337 618 358 618C432 618 480 575 480 485Z" id="g113-83"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="627" vert-adv-y="627"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,11.783,0)"><path d="M535 323V373H52V323H535ZM535 138V188H52V138H535Z" id="g117-34"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="587" vert-adv-y="587"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,23.046,0)"><path d="M241 635C89 635 35 457 35 312C35 153 89 -12 240 -12C390 -12 443 166 443 312C443 466 390 635 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transform="matrix(.013,0,0,-0.013,38.491,0)"><path d="M244 635C114 635 38 519 38 422C38 317 111 240 217 240C236 240 255 244 277 256L345 292C311 140 203 39 59 15L64 -15C89 -15 150 -5 204 17C339 72 440 202 440 386C440 521 368 635 244 635ZM228 602C326 602 352 479 352 390C352 370 351 347 348 324C327 308 293 296 258 296C174 296 124 369 124 458C124 517 152 602 228 602Z" id="g113-58"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="480" vert-adv-y="480"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,44.732,0)"><path d="M447 623H65C61 580 56 530 47 475H76C100 541 106 550 172 550H388C308 376 196 170 91 -1L98 -12L172 -2C268 204 360 408 455 611L447 623Z" id="g113-56"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="480" vert-adv-y="480"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,50.975,0)"><path d="M285 378C315 398 338 416 353 432C373 451 384 474 384 503C384 579 325 635 236 635H235C182 635 136 610 108 579L65 516L85 496C110 533 150 575 205 575C258 575 300 543 300 481C300 407 232 369 141 339L147 310C163 315 188 321 211 321C268 321 338 284 338 192C338 94 288 40 217 40C160 40 119 68 93 91C85 98 77 97 69 91C60 84 47 71 46 58C44 46 48 35 62 22C75 10 116 -12 162 -12C234 -12 424 62 424 224C424 297 373 359 285 376V378Z" id="g113-52"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="480" vert-adv-y="480"></glyph.data></g></svg> and SD = 0.03 e.</div>

Journal of Chemistry

fig2

Figure 2

Figure 2: Fast Atomic Charge Calculation for Implementation into a Polarizable Force Field and Application to an Ion Channel Protein 